2-methyl-5,6,7,8-tetrahydroquinazolin-6-amine

• ChemBase ID: 254459
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: n1c2c(cnc1C)CC(N)CC2
• Canonical SMILES: NC1CCc2c(C1)cnc(n2)C
• InChI: InChI=1S/C9H13N3/c1-6-11-5-7-4-8(10)2-3-9(7)12-6/h5,8H,2-4,10H2,1H3
• InChIKey: LAUKEOJVUNGGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5,6,7,8-tetrahydroquinazolin-6-amine
• IUPAC Traditional name: 2-methyl-5,6,7,8-tetrahydroquinazolin-6-amine
• Synonyms: 2-methyl-5,6,7,8-tetrahydroquinazolin-6-amine

Database IDs

• MDL Number: MFCD08447508
• PubChem SID: 164310369
• PubChem CID: 16228810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7824013
• LogD (pH = 7.4): -2.0283134
• Log P: 0.40363508
• Molar Refractivity: 47.7321 cm^3
• Polarizability: 18.308825 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): -0.078

Product Information

• Purity: 95%