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CAS 91599-76-7 BENIDIPINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 91599-76-7

BENIDIPINE HYDROCHLORIDE

  • Product code: SSC-204889
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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: 0.1g
  • 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 91599-76-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

91599-76-7 / 5-O-(1-benzylpiperidin-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

Standard CAS: 91599-76-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91599-76-7
Multi CAS
Yes
Molecular Formula
C28H32CLN3O6
Molecular Weight
542.000000
Exact Mass
541.197963
InChI
InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H
InChIKey
KILKDKRQBYMKQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
144.47
TPSA
111.01

LogP / Solubility

WLOGP
4.63
MLOGP
4.12
XLogP3
4.63
Consensus LogP
4.46
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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