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10310-21-1 molecular structure
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6-chloro-7H-purin-2-amine

ChemBase ID: 15094
Molecular Formular: C5H4ClN5
Molecular Mass: 169.57176
Monoisotopic Mass: 169.01552283
SMILES and InChIs

SMILES:
c12c(nc(nc1Cl)N)[nH]cn2
Canonical SMILES:
Nc1nc(Cl)c2c(n1)[nH]cn2
InChI:
InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
InChIKey:
RYYIULNRIVUMTQ-UHFFFAOYSA-N

Cite this record

CBID:15094 http://www.chembase.cn/molecule-15094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-7H-purin-2-amine
6-chloro-9H-purin-2-amine
IUPAC Traditional name
6-chloro-7H-purin-2-amine
6-chloro-9H-purin-2-amine
Synonyms
6-chloro-7H-purin-2-amine
6-Chloroguanine, 6-Chloro-2-aminopurine
6-Chloro-9H-purin-2-amine
2-Amino-6-chloro-9H-purine 99%
2-Amino-6-chloropurine
6-Chloroguanine
2-Amino-6-chloropurine
6-chloro-9H-purin-2-amine
6-CHLOROGUANINE
2-Amino-6-chloropurine
2-Amino-6-chloropurine
6-氯鸟嘌呤
2-氨基-6-氯嘌呤
CAS Number
10310-21-1
EC Number
233-686-7
MDL Number
MFCD00005567
MFCD00075252
Beilstein Number
9626
PubChem SID
24846937
24861051
160978401
PubChem CID
5360349

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.120337  H Acceptors
H Donor LogD (pH = 5.5) 0.3349706 
LogD (pH = 7.4) 0.33433697  Log P 0.33508012 
Molar Refractivity 43.7181 cm3 Polarizability 15.37451 Å3
Polar Surface Area 80.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Alkaline Water expand Show data source
DMSO expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>250°C expand Show data source
>300 °C(lit.) expand Show data source
>300°C expand Show data source
>300°C expand Show data source
Hydrophobicity(logP)
-0.12 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT, KEEP COLD expand Show data source
Irritant/Keep Cold expand Show data source
RTECS
UO7502000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (NT) expand Show data source
≥99% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4ClN5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 109789 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 342300 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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