2-cyclopropylpyrimidine-4-carboxylic acid

• ChemBase ID: 273638
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: n1c(C2CC2)nccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccnc(n1)C1CC1
• InChI: InChI=1S/C8H8N2O2/c11-8(12)6-3-4-9-7(10-6)5-1-2-5/h3-5H,1-2H2,(H,11,12)
• InChIKey: AWRCBKGYINDHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropylpyrimidine-4-carboxylic acid
• Synonyms: 2-cyclopropylpyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD16866567
• PubChem SID: 164329548
• PubChem CID: 52374412

CALCULATED PROPERTIES

• Acid pKa: 3.5392206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74741024
• LogD (pH = 7.4): -2.1825657
• Log P: 1.2291359
• Molar Refractivity: 41.6301 cm^3
• Polarizability: 15.656085 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.043

Product Information

• Purity: 95%