2-({[(1,1-dioxo-1λ6-benzothiophen-3-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase ID: 295041
• Molecular Formular: C12H11NO6S
• Molecular Mass: 297.28384
• Monoisotopic Mass: 297.03070808
• SMILES: c1ccc2c(c1)C(=CS2(=O)=O)COC(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)OCC1=CS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C12H11NO6S/c14-11(15)5-13-12(16)19-6-8-7-20(17,18)10-4-2-1-3-9(8)10/h1-4,7H,5-6H2,(H,13,16)(H,14,15)
• InChIKey: VWCUGFUWQVWBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1,1-dioxo-1λ^6-benzothiophen-3-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC Traditional name: ({[(1,1-dioxo-1λ^6-benzothiophen-3-yl)methoxy]carbonyl}amino)acetic acid
• Synonyms: N-(Benzo[b]thiophenesulfone-2-methoxycarbonyl)aminoacetic acid; N-(Benzo[b]thiophenesulfone-2-methoxycarbonyl)glycine; N-Bsmoc-glycine; N-Bsmoc-甘氨酸

Database IDs

• CAS Number: 197245-13-9
• MDL Number: MFCD03792135
• Beilstein Number: 8269937
• PubChem SID: 180680572
• PubChem CID: 42553528

CALCULATED PROPERTIES

• Acid pKa: 2.7553701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6757553
• LogD (pH = 7.4): -3.4937222
• Log P: 0.003658081
• Molar Refractivity: 68.1749 cm^3
• Polarizability: 27.203653 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%