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

• ChemBase ID: 243263
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: c1(nc(C(=O)O)ccn1)N1CCCC1.O
• Canonical SMILES: OC(=O)c1ccnc(n1)N1CCCC1.O
• InChI: InChI=1S/C9H11N3O2.H2O/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);1H2
• InChIKey: MWKOEVISFJQCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578631
• PubChem SID: 164299173
• PubChem CID: 71757208

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

• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%