(2R)-2-amino-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 77372
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: N[C@H](Cc1ccncc1)C(=O)O
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m1/s1
• InChIKey: FQFVANSXYKWQOT-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(pyridin-4-yl)propanoic acid
• Synonyms: (2S)-2-Amino-3-(pyridin-4-yl)propionic acid; 3-(Pyridin-4-yl)-L-alanine; 4-Aza-L-phenylalanine; (2S)-2-Amino-3-(pyridin-4-yl)propanoic acid; (R)-2-Amino-3-(4-pyridyl)propionic acid; 4′-Aza-D-phenylalanine; 3-(4-Pyridyl)-D-alanine; (2R)-2-amino-3-(pyridin-4-yl)propanoic acid; (R)-2-氨基-3-(4-吡啶基)丙酸; 4′-氮杂-D-苯丙氨酸; 3-(4-吡啶基)-D-丙氨酸

Database IDs

• CAS Number: 37535-49-2; 37535-50-5
• MDL Number: MFCD01860883; MFCD01860874
• Beilstein Number: 4351586
• PubChem SID: 162042245; 24886068
• PubChem CID: 7009693

CALCULATED PROPERTIES

• Acid pKa: 1.7902678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5063603
• LogD (pH = 7.4): -2.4078307
• Log P: -2.407686
• Molar Refractivity: 42.9594 cm^3
• Polarizability: 17.00605 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-259°C
• Hydrophobicity(logP): -3.053

Safety Information

• Storage Warning: Irritant/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%; 95%
• Empirical Formula (Hill Notation): C8H10N2O2

DETAILS

Sigma Aldrich - 70214

Packaging
1 g in poly tube