2-Chloroadenine CAS#: 1839-18-5; ChemWhat Code: 1429625

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name2-Chloroadenine
IUPAC Name2-chloro-7H-purin-6-amine  
Molecular Structure2-Chloroadenine-CAS-1839-18-5
CAS Registry Number 1839-18-5
MDL NumberMFCD00037925
Synonyms2-Chloroadenine
1839-18-5
2-chloro-7H-purin-6-amine
2-chloro-9H-purin-6-amine
6-Amino-2-chloropurine
2-Chloro-6-aminopurine
31458-56-7
Adenine, 2-chloro-
1H-Purin-6-amine, 2-chloro-
A05OL9V6OM
MFCD00037925
NSC-7362
6-AMINO-2-CHLORO-7H-PURINE
CLADRIBINE IMPURITY C
AI3-52061
CHEMBL134192
9H-purin-6-amine, 2-chloro-
DTXSID30171515
NSC 7362
6-AMINO-2-CHLORO-9H-PURINE
2-CHLOROADENINE [USP IMPURITY]
SQ-22982
CLADRIBINE IMPURITY C [EP IMPURITY]
2-Chloro-7H-purin-6-amine (2-Chloroadenine)
2-CHLOROADENINE (USP IMPURITY)
CLADRIBINE IMPURITY C (EP IMPURITY)
6-AMINO-2-CHLORO-PURINE
2-chloradenin
ClAde
2-chloro-adenine
2-Chloroadenine, 97%
UNII-A05OL9V6OM
SCHEMBL29745
2-chloro-1H-purin-6-amine
Purine, 6-amino-2-chloro-
491594-61-7
2-chloro-1H-purine-6-amine
2-Chloro-9H-purin-6-ylamine
DTXCID7094006
NSC7362
HBJGQJWNMZDFKL-UHFFFAOYSA-N
BCP20072
BBL101268
BDBM50056180
STL555064
AKOS005257637
AKOS006281627
AKOS028109325
AB01672
AC-1007
CS-W017715
FA08198
HY-W016999
PS-4933
2-Chloroadenine;2-Chloro-6-aminopurine
2-Chloro-9H-purin-6-amine, AldrichCPR
PD131302
SQ 22982
SY035219
DB-005233
DB-240101
SQ 22,982
2-Chloroadenine;2-Chloro-7H-purin-6-amine
C2575
NS00026046
EN300-194273
Z1741971500
Cladribine impurity C, European Pharmacopoeia (EP) Reference Standard
InChI=1/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11
606-011-2
Molecular FormulaC5H4ClN5
Molecular Weight169.57
InChIInChI=1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)  
InChI KeyHBJGQJWNMZDFKL-UHFFFAOYSA-N 
SMILESC1=NC2=NC(=NC(=C2N1)N)Cl 
Patent Information
Patent IDTitlePublication Date
CN118165044The invention relates to alpha-2apos; stereoselective synthesis method and application of-deoxynucleoside2024
WO2018/19681PURINE AND 3-DEAZAPURINE ANALOGUES AS CHOLINE KINASE INHIBITORS2018
EP2674170Novel compositions of TLR7 and/or TLR8 agonists conjugated to lipids2013
US2014/303112Method for treating disease or condition susceptible to amelioration by AMPK activators and compounds of formula which are useful to activate AMP-activated protein kinase (AMPK)2014
EP17287928-OXOADENINE COMPOUND2006

Physical Data

AppearanceWhite to off white powder
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
1.14425
1.24-190
1.24

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6
Chemical shifts1Hdimethylsulfoxide-d628500
Chemical shifts1Hdimethylsulfoxide-d6500
Chemical shifts1Hchloroform-d1
1Hdimethylsulfoxide-d6
1Hdimethylsulfoxide-d6250
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
Spectrumsolid matrix-267.2 – -243.2
Spectrumsolid matrix
Spectrumsolid matrix
Intensity of IR bands
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Spectrum
water, sodium hydroxide271
285
266
264
264
Absorption maxima

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2-Chloroadenine 1839-18-5
Route of Synthesis (ROS) of 2-Chloroadenine 1839-18-5
ConditionsYield
With ammonia In methanol at 100℃; for 12h;100%
With ammonia In methanol at 100℃; for 16h;97%
With ammonia In methanol at 160℃; for 24h;95%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement CodesP260, P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P314, P321, P322, PP264, P270, P301+P317, P330, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder room temperature away from light
HS Code
StorageUnder room temperature away from light
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
Molecular Weight169.573
logP-0.374
HBA5
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)80.48
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
2-Chloroadenine is chemically 2-Chloro-7H-purin-6-amine. It is also known as Cladribine EP Impurity A. 2-Chloroadenine is supplied with detailed characterization data compliant with regulatory guideline. 2-Chloroadenine can be used for the analytical method development, method validation (AMV), Quality Controlled (QC) application for Abbreviated New Drug Application (ANDA) or during commercial production of Clofarabine. The product can be used as reference standards and further traceability against pharmacopeial standards (USP or EP) can be provided based on feasibility. ChemWhat products are for analytical purpose only and not for human use.

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