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CAS 119616-38-5 Sulfo-NHS-Biotin molecular structure lightbox
CAS RN: 119616-38-5

Sulfo-NHS-Biotin

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  • Product code: starshine_CAS119616-38-5
  • Purity/Analytical Methods: >99.0%
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119616-38-5 / sodium 1-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

Sulpho NHS biotin | sodium;1-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate | Sodium;2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate

Standard CAS: 119616-38-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119616-38-5
Multi CAS
Yes
Molecular Formula
C14H18N3NaO8S2
Molecular Weight
443.400000
Exact Mass
443.043301
SMILES
C1[C@@H]2[C@@H]([C@@H](S1)CCCCC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)[O-])NC(=O)N2.[Na+]
InChI
InChI=1S/C14H19N3O8S2.Na/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12;/h7-9,12H,1-6H2,(H2,15,16,21)(H,22,23,24);/q;+1/p-1/t7-,8+,9?,12+;/m1./s1
InChIKey
DREOJRVDBCALEG-ALPPTMNKSA-M
Synonyms
Sulpho NHS biotin sodium;1-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate Sodium;2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate Sulfosuccinimidyl biotin SCHEMBL30557669

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.71
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
90
TPSA
162.01

LogP / Solubility

WLOGP
-4.15
MLOGP
-3.63
XLogP3
-4.15
Consensus LogP
-3.98
Log S (ESOL)
0.49
Class (ESOL)
Highly soluble
Log S (Ali)
-0.2
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.06
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (98.1%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (98.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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