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

• ChemBase ID: 71842
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: C1CCc2c(C1)c(nc(n2)N)C
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C
• InChI: InChI=1S/C9H13N3/c1-6-7-4-2-3-5-8(7)12-9(10)11-6/h2-5H2,1H3,(H2,10,11,12)
• InChIKey: SNRKDMNNDAVJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-methyl-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-Methyl-5,6,7,8-tetrahydroquinazolin-2-amine; 4-methyl-5,6,7,8-tetrahydro-2-quinazolinamine

Database IDs

• CAS Number: 58544-43-7
• MDL Number: MFCD06655499
• PubChem SID: 162037202
• PubChem CID: 4962065

CALCULATED PROPERTIES

• Acid pKa: 17.664824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2549189
• LogD (pH = 7.4): 1.355683
• Log P: 1.3571359
• Molar Refractivity: 49.0186 cm^3
• Polarizability: 17.921377 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.747

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%