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

• ChemBase ID: 802489
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C1C(Cc2nc(ncc2C1)OC)N
• Canonical SMILES: COc1ncc2c(n1)CC(CC2)N
• InChI: InChI=1S/C9H13N3O/c1-13-9-11-5-6-2-3-7(10)4-8(6)12-9/h5,7H,2-4,10H2,1H3
• InChIKey: JCCUCBDKEFRHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5,6,7,8-tetrahydroquinazolin-7-amine
• IUPAC Traditional name: 2-methoxy-5,6,7,8-tetrahydroquinazolin-7-amine
• Synonyms: 2-METHOXY-5,6,7,8-TETRAHYDROQUINAZOLIN-7-AMINE

Database IDs

• CAS Number: 944902-72-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4507651
• LogD (pH = 7.4): -1.7485611
• Log P: 0.55932754
• Molar Refractivity: 49.3629 cm^3
• Polarizability: 19.077768 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%