2,5-dioxopyrrolidin-1-yl 5-[(3aR,6S,6aS)-2-amino-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoate hydrobromide

• ChemBase ID: 131510
• Molecular Formular: C14H21BrN4O4S
• Molecular Mass: 421.30994
• Monoisotopic Mass: 420.04668817
• SMILES: C1CC(=O)N(C1=O)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N=C(N2)N.Br
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N2)N.Br
• InChI: InChI=1S/C14H20N4O4S.BrH/c15-14-16-8-7-23-9(13(8)17-14)3-1-2-4-12(21)22-18-10(19)5-6-11(18)20;/h8-9,13H,1-7H2,(H3,15,16,17);1H/t8-,9-,13-;/m0./s1
• InChIKey: AOQVRPXBTSXMRA-UYNHQEOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 5-[(3aR,6S,6aS)-2-amino-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoate hydrobromide
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 5-[(3aS,4S,6aR)-2-amino-3H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-4-yl]pentanoate hydrobromide
• Synonyms: N-Hydroxysuccinimido-2-iminobiotin; 2-Iminobiotin N-hydroxysuccinimide ester hydrobromide

Database IDs

• CAS Number: 76939-67-8
• MDL Number: MFCD00078540
• PubChem SID: 162225788
• PubChem CID: 45052545

CALCULATED PROPERTIES

• Acid pKa: 17.709124
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5449173
• LogD (pH = 7.4): -2.4999926
• Log P: -0.13006279
• Molar Refractivity: 82.7839 cm^3
• Polarizability: 32.58973 Å^3
• Polar Surface Area: 114.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-20/21/22-36/37/38
• Safety Statements: 53-22-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ~95% (TLC)