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CAS 119812-29-2 3-[(Dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride molecular structure lightbox
CAS RN: 119812-29-2

3-[(Dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride

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Batchno.20260111 25mg / 50mg / 100mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS119812-29-2
  • Purity/Analytical Methods: >99.0%
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119812-29-2 / 3-[(dimethylamino)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one;hydrochloride

3-[(Dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride | 4H-Carbazol-4-one, 3-[(dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-, hydrochloride (1:1) | EC 601-635-1

Standard CAS: 119812-29-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119812-29-2
Multi CAS
Yes
Molecular Formula
C16H21ClN2O
Molecular Weight
292.800000
Exact Mass
292.134241
SMILES
CN1C2=C(C3=CC=CC=C31)C(=O)C(CC2)CN(C)C.Cl
InChI
InChI=1S/C16H20N2O.ClH/c1-17(2)10-11-8-9-14-15(16(11)19)12-6-4-5-7-13(12)18(14)3;/h4-7,11H,8-10H2,1-3H3;1H
InChIKey
GFQLILQFQHMEPF-UHFFFAOYSA-N
Synonyms
3-[(Dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride 4H-Carbazol-4-one, 3-[(dimethylamino)methyl]-1,2,3,9-tetrahydro-9-methyl-, hydrochloride (1:1) EC 601-635-1 3-((Dimethylamino)methyl)-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one hydrochloride 4H-Carbazol-4-one, 3-((dimethylamino)methyl)-1,2,3,9-tetrahydro-9-methyl-, hydrochloride (1:1)

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.86
TPSA
25.24

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant
Signal
Danger Warning
GHS Hazard Statements
H290 (92.9%): May be corrosive to metals [Warning Corrosive to Metals] H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P234, P264, P270, P301+P316, P321, P330, P390, P405, P406, and P501 P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P403+P233, P405, and P501

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