sodium 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}benzoate

• ChemBase ID: 155123
• Molecular Formular: C17H20N3NaO4S
• Molecular Mass: 385.41317
• Monoisotopic Mass: 385.10722142
• SMILES: c1cc(ccc1C(=O)[O-])NC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2.[Na+]
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)[O-])CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2.[Na+]
• InChI: InChI=1S/C17H21N3O4S.Na/c21-14(18-11-7-5-10(6-8-11)16(22)23)4-2-1-3-13-15-12(9-25-13)19-17(24)20-15;/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H,22,23)(H2,19,20,24);/q;+1/p-1/t12-,13-,15-;/m0./s1
• InChIKey: AMXZKFYBAOWERX-HZPCBCDKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}benzoate
• IUPAC Traditional name: sodium 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}benzoate
• Synonyms: N-(+)-Biotinyl-4-aminobenzoic acid sodium salt; N-Biotinyl-p-aminobenzoic acid sodium salt; Sodium N-(+)-biotinyl-4-aminobenzoate; Biotin 4-amidobenzoic acid sodium salt; 4-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]benzoic Acid Sodium Salt; (+)-Biotin 4-Amidobenzoic Acid, Sodium Salt

Database IDs

• CAS Number: 102418-74-6
• MDL Number: MFCD00063374
• PubChem SID: 162249261; 24891859
• PubChem CID: 23679058

CALCULATED PROPERTIES

• Acid pKa: 4.1605372
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.05520591
• LogD (pH = 7.4): -1.6486077
• Log P: 1.4113084
• Molar Refractivity: 106.4215 cm^3
• Polarizability: 36.199497 Å^3
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water (2 mg/mL)
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C17H20N3NaO4S

DETAILS

Sigma Aldrich - B5768

Packaging
10 mg in glass bottle
50, 100 mg in poly bottle

Toronto Research Chemicals - B389060

(+)-Biotin 4-Amidobenzoic Acid, Sodium Salt is a fluorigenic substrate for the determination of Biotinidase activity.