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

• ChemBase ID: 92104
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: n1c(c2c(nc1N)CCCC2)O
• Canonical SMILES: Nc1nc2CCCCc2c(n1)O
• InChI: InChI=1S/C8H11N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H2,(H3,9,10,11,12)
• InChIKey: MUGVXCHGASIZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,6,7,8-tetrahydroquinazolin-4-ol
• IUPAC Traditional name: 2-amino-5,6,7,8-tetrahydroquinazolin-4-ol
• Synonyms: 2-amino-5,6,7,8-tetrahydro-4-quinazolinol; 2-Amino-4-hydroxy-5,6,7,8-tetrahydroquinazoline

Database IDs

• CAS Number: 33081-07-1
• MDL Number: MFCD00665850
• PubChem SID: 162078802
• PubChem CID: 2735349

CALCULATED PROPERTIES

• Acid pKa: 13.471765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5164458
• LogD (pH = 7.4): 1.5166534
• Log P: 1.516658
• Molar Refractivity: 46.7215 cm^3
• Polarizability: 16.792141 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant