3-amino-6-chloro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 251959
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: c1(=O)c2c(ncn1N)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(=O)n(cn2)N
• InChI: InChI=1S/C8H6ClN3O/c9-5-1-2-7-6(3-5)8(13)12(10)4-11-7/h1-4H,10H2
• InChIKey: ZBLKVISBOLRJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-chloro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-6-chloroquinazolin-4-one
• Synonyms: 3-amino-6-chloroquinazolin-4(3H)-one

Database IDs

• CAS Number: 5584-16-7
• MDL Number: MFCD07838465
• PubChem SID: 164307869
• PubChem CID: 8893233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0315853
• LogD (pH = 7.4): 1.0323017
• Log P: 1.0323107
• Molar Refractivity: 52.1883 cm^3
• Polarizability: 18.335041 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%