6-amino-7-[(3-hydroxybutyl)amino]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 246383
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: c12c(nc[nH]c1=O)cc(c(c2)N)NCCC(O)C
• Canonical SMILES: CC(CCNc1cc2nc[nH]c(=O)c2cc1N)O
• InChI: InChI=1S/C12H16N4O2/c1-7(17)2-3-14-11-5-10-8(4-9(11)13)12(18)16-6-15-10/h4-7,14,17H,2-3,13H2,1H3,(H,15,16,18)
• InChIKey: JJBANPIKEUTMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-7-[(3-hydroxybutyl)amino]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-amino-7-[(3-hydroxybutyl)amino]-3H-quinazolin-4-one
• Synonyms: 6-amino-7-[(3-hydroxybutyl)amino]-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD20123782
• PubChem SID: 164302293
• PubChem CID: 64928842

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.84408116
• Log P: -0.84497327
• Molar Refractivity: 73.3701 cm^3
• Polarizability: 25.280548 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.3715725
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.9793132

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%