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CAS 119302-91-9 Rocuronium Bromide molecular structure lightbox
CAS RN: 119302-91-9

Rocuronium Bromide

  • Product code: SSC-019852
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 119302-91-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

119302-91-9 / [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide

SCHEMBL6067603 | CCG-230106

Standard CAS: 119302-91-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119302-91-9
Multi CAS
Yes
Molecular Formula
C32H53BrN2O4
Molecular Weight
609.700000
Exact Mass
608.318870
SMILES
CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
InChI
InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
InChIKey
OYTJKRAYGYRUJK-FMCCZJBLSA-M
Synonyms
SCHEMBL6067603 CCG-230106

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.91
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
148.31
TPSA
59

LogP / Solubility

WLOGP
1.41
MLOGP
1.29
XLogP3
1.41
Consensus LogP
1.37
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H302 (73.1%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (73.1%): Harmful in contact with skin [Warning Acute toxicity, dermal] H331 (69.2%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P362+P364, P403+P233, P405, and P501

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