3-[(pyrimidin-2-yl)amino]propanoic acid

• ChemBase ID: 119898
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(ncccn1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1ncccn1
• InChI: InChI=1S/C7H9N3O2/c11-6(12)2-5-10-7-8-3-1-4-9-7/h1,3-4H,2,5H2,(H,11,12)(H,8,9,10)
• InChIKey: RLUIOCBJPMRKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyrimidin-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-(pyrimidin-2-ylamino)propanoic acid
• Synonyms: 3-(pyrimidin-2-ylamino)propanoic acid

Database IDs

• MDL Number: MFCD08442108
• PubChem SID: 162108150
• PubChem CID: 10511282

CALCULATED PROPERTIES

• Acid pKa: 2.8756762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9603425
• LogD (pH = 7.4): -3.4150348
• Log P: -0.8517373
• Molar Refractivity: 43.6461 cm^3
• Polarizability: 15.795082 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.093

Product Information

• Purity: 95%