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CAS 83913-05-7 TRANS-(+/-)-3,4-DICHLORO-N-METHYL-N-(2-[1-PYRROLIDINYL]CYCLOHEXYL)-BENZENEACETAMIDE METHANESULFONATE SALT molecular structure lightbox
CAS RN: 83913-05-7

TRANS-(+/-)-3,4-DICHLORO-N-METHYL-N-(2-[1-PYRROLIDINYL]CYCLOHEXYL)-BENZENEACETAMIDE METHANESULFONATE SALT

  • Product code: SSC-191575
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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: 0.25g
  • Available purity: ≥95%
  • 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 83913-05-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

83913-05-7 / 2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;methanesulfonic acid

Standard CAS: 83913-05-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83913-05-7
Multi CAS
Yes
Molecular Formula
C20H30CL2N2O4S
Molecular Weight
465.400000
Exact Mass
464.130334
InChI
InChI=1S/C19H26Cl2N2O.CH4O3S/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;1-5(2,3)4/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H3,(H,2,3,4)/t17-,18-;/m1./s1
InChIKey
OJPHNZCUXUUVKU-JAXOOIEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
117.26
TPSA
77.92

LogP / Solubility

WLOGP
3.91
MLOGP
3.47
XLogP3
3.91
Consensus LogP
3.76
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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