9-methyl-9H-purin-6-amine

• ChemBase ID: 149248
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: Cn1cnc2c1ncnc2N
• Canonical SMILES: Nc1ncnc2c1ncn2C
• InChI: InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
• InChIKey: WRXCXOUDSPTXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-9H-purin-6-amine
• IUPAC Traditional name: n-methyl-adenine
• Synonyms: 9-Methyl-9H-purin-6-amine; 6-Amino-9-methylpurine; 9-Methyl-9H-adenine; 9-Methyladenine; N 838; N9-Methyladenine; NSC 7843; 6-Amino-9-methylpurine(9-Methyl Adenine); 9-Methyladenine; 9-甲基腺嘌呤

Database IDs

• CAS Number: 700-00-5
• MDL Number: MFCD00047232
• PubChem SID: 24878931; 162243416
• PubChem CID: 69689

CALCULATED PROPERTIES

• Acid pKa: 18.597984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46652108
• LogD (pH = 7.4): -0.30976164
• Log P: -0.30733666
• Molar Refractivity: 41.496 cm^3
• Polarizability: 15.113458 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White too Pale Yellow Solid
• Melting Point: >300°C; 300-305 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Adora1(29290), Adora2a(25369)

Product Information

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

DETAILS

Sigma Aldrich - 547328

Packaging
250 mg in glass bottle

Toronto Research Chemicals - A617450

A receptor adenine derivative binding membrane brain animal cell line.

REFERENCES

• Camaioni, E., et al.: Bioorg. Med. Chem., 6, 523 (1998)
• Kelly, M., et al.: Br. J. Pharmacol., 125, 979 (1998)
• Redzic, Z., et al.: Brain Res., 888, 66 (1998)
• Levy, D., et al.: J. Med. Chem., 46, 2177 (1998)