(2S)-2-amino-3-(pyrimidin-5-yl)propanoic acid

• ChemBase ID: 274792
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: C(=O)([C@H](Cc1cncnc1)N)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1cncnc1
• InChI: InChI=1S/C7H9N3O2/c8-6(7(11)12)1-5-2-9-4-10-3-5/h2-4,6H,1,8H2,(H,11,12)/t6-/m0/s1
• InChIKey: UFURPNJIXOBVRS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(pyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(pyrimidin-5-yl)propanoic acid
• Synonyms: (2S)-2-amino-3-(pyrimidin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD18644465
• PubChem SID: 164330702
• PubChem CID: 11435155

CALCULATED PROPERTIES

• Acid pKa: 1.3426509
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.108497
• LogD (pH = 7.4): -3.1136174
• Log P: -3.108507
• Molar Refractivity: 41.7806 cm^3
• Polarizability: 16.155851 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.01

Product Information

• Purity: 95%