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

• ChemBase ID: 235968
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: n1c(c2c(nc1C)CCCC2)O
• Canonical SMILES: Cc1nc2CCCCc2c(n1)O
• InChI: InChI=1S/C9H12N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)
• InChIKey: POZNQGBUFZFKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5,6,7,8-tetrahydroquinazolin-4-ol
• IUPAC Traditional name: 2-methyl-5,6,7,8-tetrahydroquinazolin-4-ol
• Synonyms: 2-methyl-5,6,7,8-tetrahydroquinazolin-4-ol

Database IDs

• MDL Number: MFCD01685799
• PubChem SID: 164291878
• PubChem CID: 63131

CALCULATED PROPERTIES

• Acid pKa: 13.118268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.200925
• LogD (pH = 7.4): 2.2009556
• Log P: 2.2009568
• Molar Refractivity: 46.6995 cm^3
• Polarizability: 17.398497 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%