4-(cyclopropylmethoxy)quinazoline-2-carboxylic acid

• ChemBase ID: 248860
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1c(nc2c(c1OCC1CC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nc(OCC2CC2)c2c(n1)cccc2
• InChI: InChI=1S/C13H12N2O3/c16-13(17)11-14-10-4-2-1-3-9(10)12(15-11)18-7-8-5-6-8/h1-4,8H,5-7H2,(H,16,17)
• InChIKey: FLWJDDRNYMMTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethoxy)quinazoline-2-carboxylic acid
• IUPAC Traditional name: 4-(cyclopropylmethoxy)quinazoline-2-carboxylic acid
• Synonyms: 4-(cyclopropylmethoxy)quinazoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD18631451
• PubChem SID: 164304770
• PubChem CID: 63867404

CALCULATED PROPERTIES

• Acid pKa: -0.92350453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17930418
• LogD (pH = 7.4): -0.69293505
• Log P: 1.2307796
• Molar Refractivity: 64.4363 cm^3
• Polarizability: 25.714548 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.382

Product Information

• Purity: 95%