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

• ChemBase ID: 77370
• 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-/m1/s1
• InChIKey: DFZVZEMNPGABKO-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(pyridin-3-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(pyridin-3-yl)propanoic acid
• Synonyms: 3-(Pyridin-3-yl)-L-alanine; 3-[(2S)-2-Amino-2-carboxyethyl]pyridine; 3-Aza-L-phenylalanine; (2S)-2-Amino-3-(pyridin-3-yl)propanoic acid; (2R)-2-amino-3-(pyridin-3-yl)propanoic acid; 3-(3-PYRIDYL)-D-ALANINE; 3′-Aza-D-phenylalanine; 3-(3-Pyridyl)-D-alanine

Database IDs

• CAS Number: 64090-98-8; 70702-47-5
• MDL Number: MFCD00079673; MFCD00079676
• Beilstein Number: 4351584
• PubChem SID: 24888065; 162042243
• PubChem CID: 1268144

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

• Solubility: 1 M HCl: soluble10 mg/mL, clear, colorless
• Melting Point: 248-252(dec.)°C
• Hydrophobicity(logP): -3.053

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC); 95%; 98%
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C8H10N2O2