2-(dimethylamino)-6,7-dihydro-3H-purin-6-one

• ChemBase ID: 134268
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: CN(C)c1[nH]c2c(c(=O)n1)[nH]cn2
• Canonical SMILES: CN(c1nc(=O)c2c([nH]1)nc[nH]2)C
• InChI: InChI=1S/C7H9N5O/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)
• InChIKey: XMSMHKMPBNTBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-6,7-dihydro-3H-purin-6-one
• IUPAC Traditional name: 2-(dimethylamino)-3,7-dihydropurin-6-one
• Synonyms: 2-Dimethylamino-6-hydroxypurine; N2,N2-Dimethylguanine

Database IDs

• CAS Number: 1445-15-4
• MDL Number: MFCD00055968
• PubChem SID: 24893914; 162228545
• PubChem CID: 74047

CALCULATED PROPERTIES

• Acid pKa: 8.882438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.05020031
• LogD (pH = 7.4): -0.06275518
• Log P: -0.04975347
• Molar Refractivity: 48.9704 cm^3
• Polarizability: 16.917925 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%