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CAS 23935-14-0 3-(Dimethylamino)-1-(3,4-dimethylphenyl)-propan-1-one hydrochloride molecular structure lightbox
CAS RN: 23935-14-0

3-(Dimethylamino)-1-(3,4-dimethylphenyl)-propan-1-one hydrochloride

  • Product code: SSC-116869
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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: 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 23935-14-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

23935-14-0 / 3-(dimethylamino)-1-(3,4-dimethylphenyl)propan-1-one;hydrochloride

Standard CAS: 23935-14-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23935-14-0
Multi CAS
No
Molecular Formula
C13H20ClNO
Molecular Weight
241.760000
Exact Mass
241.123342
SMILES
CC1=C(C=C(C=C1)C(=O)CCN(C)C)C.Cl
InChI
InChI=1S/C13H19NO.ClH/c1-10-5-6-12(9-11(10)2)13(15)7-8-14(3)4;/h5-6,9H,7-8H2,1-4H3;1H
InChIKey
ZNCZUACZBJPGTA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.67
TPSA
20.31

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
2.86
Consensus LogP
2.75
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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