5,6,7,8-tetrahydroquinazolin-2-ylmethanol hydrochloride

• ChemBase ID: 245734
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1c2c(cnc1CO)CCCC2.Cl
• Canonical SMILES: OCc1ncc2c(n1)CCCC2.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c12-6-9-10-5-7-3-1-2-4-8(7)11-9;/h5,12H,1-4,6H2;1H
• InChIKey: DBIFVNUSJQMORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144134
• PubChem SID: 164301644
• PubChem CID: 71757787

CALCULATED PROPERTIES

• Acid pKa: 13.592179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0515026
• LogD (pH = 7.4): 1.0515821
• Log P: 1.0515834
• Molar Refractivity: 46.1073 cm^3
• Polarizability: 17.482578 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.222

Product Information

• Purity: 95%