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

• ChemBase ID: 142335
• Molecular Formular: C6H6ClN5
• Molecular Mass: 183.59834
• Monoisotopic Mass: 183.0311729
• SMILES: CNc1c2c([nH]cn2)nc(n1)Cl
• Canonical SMILES: CNc1nc(Cl)nc2c1nc[nH]2
• InChI: InChI=1S/C6H6ClN5/c1-8-4-3-5(10-2-9-3)12-6(7)11-4/h2H,1H3,(H2,8,9,10,11,12)
• InChIKey: RIAVUEFUPHOGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-9H-purin-6-amine
• IUPAC Traditional name: 2-chloro-N-methyl-9H-purin-6-amine
• Synonyms: 2-Chloro-6(methylamino)purine; 2-CHLORO-N-METHYL-9H-PURIN-6-AMINE; 2-氯-6(甲胺基)嘌呤

Database IDs

• CAS Number: 82499-02-3
• MDL Number: MFCD08272066
• PubChem SID: 24883343; 162236565
• PubChem CID: 4584789

CALCULATED PROPERTIES

• Acid pKa: 9.6202965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6791922
• LogD (pH = 7.4): 0.67689997
• Log P: 0.6792417
• Molar Refractivity: 47.5913 cm^3
• Polarizability: 17.238562 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H6ClN5

DETAILS

Sigma Aldrich - 644595

Packaging
5 g in glass bottle