2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine hydrochloride

• ChemBase ID: 261350
• Molecular Formular: C14H16ClN3
• Molecular Mass: 261.74994
• Monoisotopic Mass: 261.10327521
• SMILES: n1c(ncc2c1CCC(C2)N)c1ccccc1.Cl
• Canonical SMILES: NC1CCc2c(C1)cnc(n2)c1ccccc1.Cl
• InChI: InChI=1S/C14H15N3.ClH/c15-12-6-7-13-11(8-12)9-16-14(17-13)10-4-2-1-3-5-10;/h1-5,9,12H,6-8,15H2;1H
• InChIKey: LDSBRRCELOUEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912865
• PubChem SID: 164317260
• PubChem CID: 45791778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9387605
• LogD (pH = 7.4): -0.1811907
• Log P: 2.2469747
• Molar Refractivity: 78.5188 cm^3
• Polarizability: 26.85834 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%