(2S)-2-amino-3-(pyridin-3-yl)propanoic acid

• ChemBase ID: 77371
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: N[C@@H](Cc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1cccnc1)N
• InChI: InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1
• InChIKey: DFZVZEMNPGABKO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(pyridin-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(pyridin-3-yl)propanoic acid
• Synonyms: (2S)-2-amino-3-(pyridin-3-yl)propanoic acid; (2R)-2-Amino-3-(pyridin-3-yl)propionic acid; 3-(Pyridin-3-yl)-D-alanine; 3-Aza-D-phenylalanine; (2R)-2-Amino-3-(pyridin-3-yl)propanoic acid; (S)-2-Amino-3-(3-pyridyl)propionic acid; 3′-Aza-L-phenylalanine; 3-(3-Pyridyl)-L-alanine; (S)-2-氨基-3-(3-吡啶基)丙酸; 3′-氮杂-L-苯丙氨酸; 3-(3-吡啶基)-L-丙氨酸

Database IDs

• CAS Number: 64090-98-8; 70702-47-5
• MDL Number: MFCD00079673; MFCD00079676
• Beilstein Number: 4351583
• PubChem SID: 24890057; 162042244
• PubChem CID: 152953

CALCULATED PROPERTIES

• Acid pKa: 1.7772903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4048216
• LogD (pH = 7.4): -2.4068496
• Log P: -2.4033532
• Molar Refractivity: 42.9594 cm^3
• Polarizability: 17.006207 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.053

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C8H10N2O2

DETAILS

Sigma Aldrich - 94814

Packaging
1 g in poly tube