N,N-dimethyl-5H-purin-6-amine

• ChemBase ID: 107052
• Molecular Formular: C7H9N5
• Molecular Mass: 163.17986
• Monoisotopic Mass: 163.08579531
• SMILES: CN(C)C1=NC=NC2=NC=NC12
• Canonical SMILES: CN(C1=NC=NC2=NC=NC12)C
• InChI: InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-5H,1-2H3
• InChIKey: OZSUBGRMEJEDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5H-purin-6-amine
• IUPAC Traditional name: N,N-dimethyl-5H-purin-6-amine
• Synonyms: 6-DIMETHYLAMINOPURINE

Database IDs

• CAS Number: 938-55-6
• PubChem SID: 162092948
• PubChem CID: 436439

CALCULATED PROPERTIES

• Acid pKa: 11.585798
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6127028
• LogD (pH = 7.4): -1.5305598
• Log P: -1.5292038
• Molar Refractivity: 44.2764 cm^3
• Polarizability: 16.243784 Å^3
• Polar Surface Area: 52.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202359

MP Biomedicals Rare Chemical collection