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

• ChemBase ID: 77369
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: N[C@@H](Cc1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccccn1)N
• InChI: InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1
• InChIKey: PDRJLZDUOULRHE-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37535-51-6; 17407-39-5; 37535-52-7
• MDL Number: MFCD00237245; MFCD00237827
• Beilstein Number: 6478360
• PubChem SID: 162042242; 24886308
• PubChem CID: 2761499

CALCULATED PROPERTIES

• Acid pKa: 1.7709715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3745193
• LogD (pH = 7.4): -2.3780346
• Log P: -2.373382
• Molar Refractivity: 42.3816 cm^3
• Polarizability: 17.006712 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/Keep Cold/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H10N2O2

DETAILS

Sigma Aldrich - 71836

Packaging
1 g in poly tube