(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid hydrochloride

• ChemBase ID: 135503
• Molecular Formular: C11H12ClNO2S
• Molecular Mass: 257.73648
• Monoisotopic Mass: 257.02772731
• SMILES: c1ccc2c(c1)c(cs2)C[C@H](C(=O)O)N.Cl
• Canonical SMILES: OC(=O)[C@@H](Cc1csc2c1cccc2)N.Cl
• InChI: InChI=1S/C11H11NO2S.ClH/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10;/h1-4,6,9H,5,12H2,(H,13,14);1H/t9-;/m1./s1
• InChIKey: BWHHPPCCBSKMGN-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: (2R)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid hydrochloride
• Synonyms: 3-(Benzo[b]thiophen-3-yl)-D-alanine hydrochloride; 3-(Thianaphthen-3-yl)-D-alanine hydrochloride; D-3-苯并噻吩基丙氨酸 盐酸盐; 3-(硫茚基)-D-丙氨酸 盐酸盐

Database IDs

• MDL Number: MFCD01863501
• PubChem SID: 162229777
• PubChem CID: 71309282

CALCULATED PROPERTIES

• Acid pKa: 2.913764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30720684
• LogD (pH = 7.4): -0.3108683
• Log P: -0.30669507
• Molar Refractivity: 58.4564 cm^3
• Polarizability: 24.047178 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 °C (dec.)(lit.)
• Optical Rotation: [α]23/D +4°, c = 7 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H11NO2S · HCl