6-amino-1-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 282318
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(C(=O)NCc2c1ccc(c2)N)CCCO
• Canonical SMILES: OCCCN1C(=O)NCc2c1ccc(c2)N
• InChI: InChI=1S/C11H15N3O2/c12-9-2-3-10-8(6-9)7-13-11(16)14(10)4-1-5-15/h2-3,6,15H,1,4-5,7,12H2,(H,13,16)
• InChIKey: FCMOTXZAWPKYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 6-amino-1-(3-hydroxypropyl)-3,4-dihydroquinazolin-2-one
• Synonyms: 6-amino-1-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinazolin-2-one

Database IDs

• MDL Number: MFCD17977200
• PubChem SID: 180667849
• PubChem CID: 50989675

CALCULATED PROPERTIES

• Acid pKa: 15.356533
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7490281
• LogD (pH = 7.4): -0.7427685
• Log P: -0.7426881
• Molar Refractivity: 62.023 cm^3
• Polarizability: 22.913092 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.538

Product Information

• Purity: 95%