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CAS 100127-15-9 1-(2,5-dichlorophenyl)-3-(diMethylaMino)propan-1-one HCl molecular structure lightbox
CAS RN: 100127-15-9

1-(2,5-dichlorophenyl)-3-(diMethylaMino)propan-1-one HCl

  • Product code: SSC-000498
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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 100127-15-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

100127-15-9 / 1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride

1-(2,5-Dichlorophenyl)-3-(dimethylamino)propan-1-one hydrochloride | 1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one HCl | MFCD28142290

Standard CAS: 100127-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100127-15-9
Multi CAS
No
Molecular Formula
C11H14Cl3NO
Molecular Weight
282.600000
Exact Mass
281.014097
SMILES
CN(C)CCC(=O)C1=C(C=CC(=C1)Cl)Cl.Cl
InChI
InChI=1S/C11H13Cl2NO.ClH/c1-14(2)6-5-11(15)9-7-8(12)3-4-10(9)13;/h3-4,7H,5-6H2,1-2H3;1H
InChIKey
ISJPQNPHKHMRME-UHFFFAOYSA-N
Synonyms
1-(2,5-Dichlorophenyl)-3-(dimethylamino)propan-1-one hydrochloride 1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one HCl MFCD28142290 1-(2,5-Dichlorophenyl)-3-(dimethylamino)-1-propanone Hydrochloride SB82185

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.21
TPSA
20.31

LogP / Solubility

WLOGP
3.55
MLOGP
3.13
XLogP3
3.55
Consensus LogP
3.41
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

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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