2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid

• ChemBase ID: 278016
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1(nc(C(=O)O)ccn1)N1CCCC1
• Canonical SMILES: OC(=O)c1ccnc(n1)N1CCCC1
• InChI: InChI=1S/C9H11N3O2/c13-8(14)7-3-4-10-9(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6H2,(H,13,14)
• InChIKey: ZSRCSGVWFNQPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
• Synonyms: 2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD14281567
• PubChem SID: 164333926
• PubChem CID: 44122248

CALCULATED PROPERTIES

• Acid pKa: 4.302051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.010655609
• LogD (pH = 7.4): -1.7135756
• Log P: 1.285796
• Molar Refractivity: 51.5221 cm^3
• Polarizability: 18.717682 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%