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Molecule
Biotin N-Hydroxysuccinimide Ester
CAS: 35013-72-0 · C14H19N3O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35013-72-0
- Molecular Formula
- C14H19N3O5S
- Molecular Mass
- 341.39 g/mol
Identifiers
CAS Registry Number
35013-72-0
SMILES
O=C(CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21)ON1C(=O)CCC1=O
InChI Key
YMXHPSHLTSZXKH-RVBZMBCESA-N
InChI
InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9-,13-/m0/s1
Names and Synonyms
- Biotin N-Hydroxysuccinimide Ester Synonym
- 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, 2,5-dioxo-1-pyrrolidinyl ester, (3aS,4S,6aR)- Synonym
- 2,5-Pyrrolidinedione, 1-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]oxy]-, [3aS-(3aα,4β,6aα)]- Synonym
- 2,5-Pyrrolidinedione, 1-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]oxy]- Synonym
- 1H-Thieno[3,4-d]imidazole, 2,5-pyrrolidinedione deriv. Synonym
- Biotin N-hydroxysuccinimide ester Synonym
- Biotin N-hydroxysuccinimide Synonym
- (N-Hydroxysuccinimidyl)biotin Synonym
- D-Biotin N-hydroxysuccinimide ester Synonym
- NSC 345668 Synonym
- Biotin N-hydroxysuccinimidyl ester Synonym
- (+)-Biotin N-hydroxysuccinimide ester Synonym
- Biotin NHS Synonym
- EZ-Link NHS-Biotin Synonym
- NHS Biotin Synonym
- Biotin succinimidyl ester Synonym
- Biotin-OSu Synonym
- Biotin NHS ester Synonym
- N-Succinimidyl D-biotinate Synonym
- (+)-Biotinyl-N-hydroxysuccinimide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.39 g/mol | CAS Common Chemistry |
| 341.3890000000002 g/mol | RDKit | |
| 341.389 g/mol | RDKit | |
| 341.382 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)ON3C(=O)CCC3=O)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YMXHPSHLTSZXKH-RVBZMBCESA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C | CAS Common Chemistry |
| Name | Biotin N-hydroxysuccinimide ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.29999999999998 Ų | RDKit |
| 108.3 Ų | RDKit | |
| LogP | 0.5237999999999998 | RDKit |
| 0.5238 | RDKit | |
| Molar Refractivity | 82.66850000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 341.104541708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 341.39 g/mol. Edit any field — others recompute live.
