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CAS 111470-99-6 Amlodipine Besylate molecular structure lightbox
CAS RN: 111470-99-6

Amlodipine Besylate

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  • Product code: ICTA2353
  • Purity/Analytical Methods: >98.0%(HPLC)(N)
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111470-99-6 / benzenesulfonic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

AMLODIPINE BESYLATE | Amlodipine besilate | Amlodipine benzenesulfonate

Standard CAS: 111470-99-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111470-99-6
Multi CAS
Yes
Molecular Formula
C26H31ClN2O8S
Molecular Weight
567.100000
Exact Mass
566.148965
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)
InChIKey
ZPBWCRDSRKPIDG-UHFFFAOYSA-N
Synonyms
AMLODIPINE BESYLATE Amlodipine besilate Amlodipine benzenesulfonate Monopina Antacal

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
3
Molar refractivity
141.83
TPSA
154.25

LogP / Solubility

WLOGP
3.2
MLOGP
2.86
XLogP3
3.2
Consensus LogP
3.09
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard Environmental Hazard
Signal
Danger Warning
GHS Hazard Statements
H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (71%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (74.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (30.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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