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

• ChemBase ID: 77378
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: N[C@H](Cc1cccs1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](Cc1cccs1)N
• InChI: InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1
• InChIKey: WTOFYLAWDLQMBZ-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(thiophen-2-yl)propanoic acid
• Synonyms: 3-Thien-2-yl-D-alanine; β-(2-Thienyl)-D-alanine; (2R)-2-amino-3-(thiophen-2-yl)propanoic acid

Database IDs

• CAS Number: 62561-76-7; 139-86-6
• EC Number: 205-378-2
• MDL Number: MFCD00077166
• PubChem SID: 24900572; 162042251
• PubChem CID: 7111750

CALCULATED PROPERTIES

• Acid pKa: 2.6036458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2710459
• LogD (pH = 7.4): -1.2759845
• Log P: -1.2708825
• Molar Refractivity: 42.1166 cm^3
• Polarizability: 16.592852 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.91

Safety Information

• Storage Warning: Irritant
• RTECS: XN0290000
• 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

Product Information

• Purity: 95%