6-bromoquinazoline-4-carboxylic acid

• ChemBase ID: 294839
• Molecular Formular: C9H5BrN2O2
• Molecular Mass: 253.0522
• Monoisotopic Mass: 251.95343941
• SMILES: O=C(c1c2cc(Br)ccc2ncn1)O
• Canonical SMILES: Brc1ccc2c(c1)c(ncn2)C(=O)O
• InChI: InChI=1S/C9H5BrN2O2/c10-5-1-2-7-6(3-5)8(9(13)14)12-4-11-7/h1-4H,(H,13,14)
• InChIKey: KTYXRDCYHWITRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinazoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromoquinazoline-4-carboxylic acid
• Synonyms: 6-Bromoquinazoline-4-carboxylic acid

Database IDs

• CAS Number: 769916-07-6
• MDL Number: MFCD11518956
• PubChem SID: 180680370
• PubChem CID: 22032171

CALCULATED PROPERTIES

• Acid pKa: 3.4222896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.160085
• LogD (pH = 7.4): -1.162867
• Log P: 2.2372484
• Molar Refractivity: 53.3075 cm^3
• Polarizability: 21.240728 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%