(2S)-2-amino-3-{pyrido[2,3-b]pyrazin-7-yl}propanoic acid

• ChemBase ID: 274809
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1c2c(nccn2)cc(C[C@@H](C(=O)O)N)c1
• Canonical SMILES: OC(=O)[C@H](Cc1cnc2c(c1)nccn2)N
• InChI: InChI=1S/C10H10N4O2/c11-7(10(15)16)3-6-4-8-9(14-5-6)13-2-1-12-8/h1-2,4-5,7H,3,11H2,(H,15,16)/t7-/m0/s1
• InChIKey: PQJQGMVCVYFWKY-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-{pyrido[2,3-b]pyrazin-7-yl}propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-{pyrido[2,3-b]pyrazin-7-yl}propanoic acid
• Synonyms: (2S)-2-amino-3-{pyrido[2,3-b]pyrazin-7-yl}propanoic acid

Database IDs

• MDL Number: MFCD18838987
• PubChem SID: 164330719
• PubChem CID: 71758752

CALCULATED PROPERTIES

• Acid pKa: 1.1740147
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.752076
• LogD (pH = 7.4): -2.7564948
• Log P: -2.7519789
• Molar Refractivity: 55.9246 cm^3
• Polarizability: 22.07042 Å^3
• Polar Surface Area: 101.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.498

Product Information

• Purity: 95%