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CAS 191671-46-2 BIOTINAMIDOHEXANOIC ACID 3-SULFO-N-HYDROXYSUCCINIMIDE ESTER SODIUM SALT molecular structure lightbox
CAS RN: 191671-46-2

BIOTINAMIDOHEXANOIC ACID 3-SULFO-N-HYDROXYSUCCINIMIDE ESTER SODIUM SALT

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250320 100mg In stock Shanghai, Chengdu Inquiry
Batchno.20260329 1g Out of stock Inquiry
Batchno.20260701 250mg In stock Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20260313 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS191671-46-2
  • Purity/Analytical Methods: >99.0%
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191671-46-2 / sodium 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

Standard CAS: 191671-46-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
191671-46-2
Multi CAS
No
Molecular Formula
C20H29N4NaO9S2
Molecular Weight
556.600000
Exact Mass
556.127365
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)[O-])NC(=O)N2.[Na+]
InChI
InChI=1S/C20H30N4O9S2.Na/c25-15(7-4-3-6-13-18-12(11-34-13)22-20(29)23-18)21-9-5-1-2-8-17(27)33-24-16(26)10-14(19(24)28)35(30,31)32;/h12-14,18H,1-11H2,(H,21,25)(H2,22,23,29)(H,30,31,32);/q;+1/p-1/t12-,13-,14?,18-;/m0./s1
InChIKey
JJGWLCLUQNFDIS-GTSONSFRSA-M

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.75
Rotatable bonds
13
H-bond acceptors
10
H-bond donors
3
Molar refractivity
121.48
TPSA
191.11

LogP / Solubility

WLOGP
-3.48
MLOGP
-3.02
XLogP3
-3.48
Consensus LogP
-3.33
Log S (ESOL)
-0.24
Class (ESOL)
Very soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.58

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
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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