7H-purine-6-thiol hydrate

• ChemBase ID: 180011
• Molecular Formular: C5H6N4OS
• Molecular Mass: 170.19234
• Monoisotopic Mass: 170.02623183
• SMILES: [nH]1cnc2ncnc(c12)S.O
• Canonical SMILES: Sc1ncnc2c1[nH]cn2.O
• InChI: InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2
• InChIKey: WFFQYWAAEWLHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-purine-6-thiol hydrate; 9H-purine-6-thiol hydrate
• IUPAC Traditional name: 6 mercaptopurine hydrate; mercaptopurine hydrate
• Synonyms: 6-Mercaptopurine monohydrate; 6-Purinethiol monohydrate; 6-Mercaptopurine monohydrate; 6-巯基嘌呤单水合物

Database IDs

• CAS Number: 6112-76-1
• EC Number: 200-037-4
• MDL Number: MFCD03854445
• Beilstein Number: 4012091
• Merck Index: 145871
• PubChem SID: 164235921
• PubChem CID: 2724350

CALCULATED PROPERTIES

• Acid pKa: 7.388186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38574317
• LogD (pH = 7.4): 0.100449905
• Log P: 0.3911204
• Molar Refractivity: 39.9087 cm^3
• Polarizability: 15.278724 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 315°C dec.

Safety Information

• RTECS: UP0400000
• European Hazard Symbols: X
• Risk Statements: 22-62-68-63
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H341-H361-H302
• GHS Precautionary statements: P281-P264-P301+P312-P308+P313-P405-P501A

Product Information

• Purity: 98%