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CAS 1398065-86-5 Clomipramine D3 Hydrochloride molecular structure lightbox
CAS RN: 1398065-86-5

Clomipramine D3 Hydrochloride

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Batchno.20260621 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1398065-86-5
  • Purity/Analytical Methods: >99.0%
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1398065-86-5 / 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride

Standard CAS: 1398065-86-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1398065-86-5
Multi CAS
No
Molecular Formula
C19H24Cl2N2
Molecular Weight
354.300000
Exact Mass
353.150484
SMILES
[2H]C([2H])([2H])N(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl
InChI
InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H/i1D3;
InChIKey
WIMWMKZEIBHDTH-NIIDSAIPSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
102.73
TPSA
6.48

LogP / Solubility

WLOGP
4.95
MLOGP
4.37
XLogP3
4.95
Consensus LogP
4.76
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H370 (100%): Causes damage to organs [Danger Specific target organ toxicity, single exposure] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P273, P301+P317, P304+P340, P308+P316, P319, P321, P330, P391, P403+P233, P405, and P501

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