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CAS 1329633-88-6 rac Benidipine-d5 Hydrochloride molecular structure lightbox
CAS RN: 1329633-88-6

rac Benidipine-d5 Hydrochloride

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Batchno.20250707 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1329633-88-6
  • Purity/Analytical Methods: >99.0%
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1329633-88-6 / 3-O-methyl 5-O-[(3R)-1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

Standard CAS: 1329633-88-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1329633-88-6
Multi CAS
No
Molecular Formula
C28H32ClN3O6
Molecular Weight
547.100000
Exact Mass
546.229347
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CN2CCC[C@H](C2)OC(=O)C3=C(NC(=C([C@H]3C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC)C)C)[2H])[2H].Cl
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/t23-,26-;/m1./s1/i4D,5D,6D,9D,10D;
InChIKey
KILKDKRQBYMKQX-JHOPYRTESA-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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