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CAS 29462-18-8 Bentazepam molecular structure lightbox
CAS RN: 29462-18-8

Bentazepam

  • Product code: SSC-132321
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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: ≥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 29462-18-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

29462-18-8 / 5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

Standard CAS: 29462-18-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29462-18-8
Multi CAS
No
Molecular Formula
C17H16N2OS
Molecular Weight
296.400000
Exact Mass
296.098334
InChI
InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKey
AIZFEOPQVZBNGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.54
TPSA
41.46

LogP / Solubility

WLOGP
3.42
MLOGP
3.02
XLogP3
3.7
Consensus LogP
3.38
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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