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CAS 101396-91-2 (S)-(-)-(3-CHLORO-2-HYDROXYPROPYL)TRIMETHYLAMMONIUM CHLORIDE molecular structure lightbox
CAS RN: 101396-91-2

(S)-(-)-(3-CHLORO-2-HYDROXYPROPYL)TRIMETHYLAMMONIUM CHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260109 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS101396-91-2
  • Purity/Analytical Methods: >99.0%
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101396-91-2 / [(2S)-3-chloro-2-hydroxypropyl]-trimethylazanium chloride

(3-Chloro-2-hydroxypropyl)trimethylammonium chloride | Dextrosil | 3-Chloro-2-hydroxypropylammonium chloride

Standard CAS: 101396-91-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101396-91-2
Multi CAS
Yes
Molecular Formula
C6H15Cl2NO
Molecular Weight
188.090000
Exact Mass
187.053070
SMILES
C[N+](C)(C)C[C@@H](CCl)O.[Cl-]
InChI
InChI=1S/C6H15ClNO.ClH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1/t6-;/m1./s1
InChIKey
CSPHGSFZFWKVDL-FYZOBXCZSA-M
Synonyms
(3-Chloro-2-hydroxypropyl)trimethylammonium chloride Dextrosil 3-Chloro-2-hydroxypropylammonium chloride 1-Propanaminium, 3-chloro-2-hydroxy-N,N,N-trimethyl-, chloride APK4X6ZD79

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.63
TPSA
20.23

LogP / Solubility

WLOGP
-2.7
MLOGP
-2.38
XLogP3
-2.7
Consensus LogP
-2.59
Log S (ESOL)
0.9
Class (ESOL)
Highly soluble
Log S (Ali)
0.85
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1
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)
-5.79

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
2

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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