2-amino-3-(1,3-thiazol-2-yl)propanoic acid

• ChemBase ID: 104699
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: NC(Cc1nccs1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1nccs1)N
• InChI: InChI=1S/C6H8N2O2S/c7-4(6(9)10)3-5-8-1-2-11-5/h1-2,4H,3,7H2,(H,9,10)
• InChIKey: PXFXXRSFSGRBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1,3-thiazol-2-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(1,3-thiazol-2-yl)propanoic acid
• Synonyms: (±)-2-Amino-3-(2-thiazolyl)propionic acid; β-(2-Thiazolyl)-DL-alanine; [±]-2-Amino-3-[2-thiazolyl]propionic acid; β-(2-THIAZOLYL)-DL-ALANINE

Database IDs

• CAS Number: 1596-65-2
• MDL Number: MFCD00011560
• PubChem SID: 162093093; 24900050
• PubChem CID: 4684973

CALCULATED PROPERTIES

• Acid pKa: 0.7815776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5058641
• LogD (pH = 7.4): -2.5124125
• Log P: -2.5050976
• Molar Refractivity: 39.5961 cm^3
• Polarizability: 15.776079 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204 °C(lit.); 202-204°C

Safety Information

• Storage Condition: 0°C
• 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: -20°C

DETAILS

MP Biomedicals - 02156849

Crystalline