7-methyl-7H-purin-6-amine

• ChemBase ID: 140361
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: Cn1cnc2c1c(ncn2)N
• Canonical SMILES: Cn1cnc2c1c(N)ncn2
• InChI: InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)
• InChIKey: HCGHYQLFMPXSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-7H-purin-6-amine
• IUPAC Traditional name: 7-methyladenine
• Synonyms: 6-Amino-7-methylpurine; 7-Methyl-7H-purin-6-amine; 7-Methyladenine; 6-氨基-7-甲基嘌呤; 7-甲基-7H-嘌呤-6-胺; 7-甲基腺嘌呤

Database IDs

• CAS Number: 935-69-3
• MDL Number: MFCD00127790
• PubChem SID: 24884804; 162234605
• PubChem CID: 71593

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5581738
• LogD (pH = 7.4): -0.35316947
• Log P: -0.34979418
• Molar Refractivity: 43.1162 cm^3
• Polarizability: 15.117016 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 346-350 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7N5

DETAILS

Sigma Aldrich - 666548

Packaging
100, 500 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 666548.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.