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

• ChemBase ID: 30857
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1(nc(C(=O)O)cc(n1)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C10H13N3O2/c1-7-6-8(9(14)15)12-10(11-7)13-4-2-3-5-13/h6H,2-5H2,1H3,(H,14,15)
• InChIKey: KVXSNQUEKAVHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
• Synonyms: 6-Methyl-2-pyrrolidin-1-yl-pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD10005905
• PubChem SID: 160994164
• PubChem CID: 24277294

CALCULATED PROPERTIES

• Acid pKa: 4.7313275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11121379
• LogD (pH = 7.4): -1.5750968
• Log P: 1.4171662
• Molar Refractivity: 56.1136 cm^3
• Polarizability: 20.470562 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false