2-chloro-9H-purin-6-amine

• ChemBase ID: 87915
• Molecular Formular: C5H4ClN5
• Molecular Mass: 169.57176
• Monoisotopic Mass: 169.01552283
• SMILES: n1c(c2c(nc1Cl)nc[nH]2)N
• Canonical SMILES: Clc1nc(N)c2c(n1)nc[nH]2
• InChI: InChI=1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
• InChIKey: HBJGQJWNMZDFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9H-purin-6-amine; 2-chloro-7H-purin-6-amine
• IUPAC Traditional name: 2-chloro-9H-purin-6-amine; 2-chloro-7H-purin-6-amine
• Synonyms: 2-Chloro-9H-purin-6-amine; 6-Amino-2-chloropurine; NSC 7362; 2-Chloroadenine; 2-Chloro-7H-purin-6-amine; 2-Chloro-6-aminopurine; 2-Chloroadenine; 2-Chloro-7H-purin-6-amine; 6-Amino-2-chloro-7H-purine; 2-CHLORO-9H-PURIN-6-AMINE; 2-氯-6-氨基嘌呤; 2-氯腺嘌呤

Database IDs

• CAS Number: 1839-18-5
• MDL Number: MFCD00037925
• PubChem SID: 162074955
• PubChem CID: 94904

CALCULATED PROPERTIES

• Acid pKa: 9.648013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.377488
• LogD (pH = 7.4): 0.37534013
• Log P: 0.3775376
• Molar Refractivity: 42.0979 cm^3
• Polarizability: 15.415532 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: >300°C(dec); 384-389 °C; 384-389°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4ClN5

DETAILS

Sigma Aldrich - 717592

Packaging
500 mg in glass bottle