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

• ChemBase ID: 282317
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1(C(=O)NCc2c1ccc(c2)N)CCO
• Canonical SMILES: OCCN1C(=O)NCc2c1ccc(c2)N
• InChI: InChI=1S/C10H13N3O2/c11-8-1-2-9-7(5-8)6-12-10(15)13(9)3-4-14/h1-2,5,14H,3-4,6,11H2,(H,12,15)
• InChIKey: XMMPWIWZILOXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977199
• PubChem SID: 180667848
• PubChem CID: 50989676

CALCULATED PROPERTIES

• Acid pKa: 15.219763
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.80849326
• LogD (pH = 7.4): -0.802722
• Log P: -0.8026479
• Molar Refractivity: 57.1576 cm^3
• Polarizability: 21.07957 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.771

Product Information

• Purity: 95%