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CAS 1170638-48-8 2-CHLORO-N-[2-(DIMETHYLAMINO)-2-PHENYLETHYL]ACETAMIDE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1170638-48-8

2-CHLORO-N-[2-(DIMETHYLAMINO)-2-PHENYLETHYL]ACETAMIDE HYDROCHLORIDE

  • Product code: SSC-016887
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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: 0.25g
  • 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 1170638-48-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1170638-48-8 / 2-chloro-N-[2-(dimethylamino)-2-phenylethyl]acetamide;hydrochloride

2-chloro-N-[2-(dimethylamino)-2-phenylethyl]acetamide hydrochloride | 2-Chloro-N-(2-(dimethylamino)-2-phenylethyl)acetamide hydrochloride | RefChem:470002

Standard CAS: 1170638-48-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1170638-48-8
Multi CAS
No
Molecular Formula
C12H18Cl2N2O
Molecular Weight
277.190000
Exact Mass
276.079619
SMILES
CN(C)C(CNC(=O)CCl)C1=CC=CC=C1.Cl
InChI
InChI=1S/C12H17ClN2O.ClH/c1-15(2)11(9-14-12(16)8-13)10-6-4-3-5-7-10;/h3-7,11H,8-9H2,1-2H3,(H,14,16);1H
InChIKey
DDHDPOHVQSEZGB-UHFFFAOYSA-N
Synonyms
2-chloro-N-[2-(dimethylamino)-2-phenylethyl]acetamide hydrochloride 2-Chloro-N-(2-(dimethylamino)-2-phenylethyl)acetamide hydrochloride RefChem:470002 980-890-3 2-chloro-N-[2-(dimethylamino)-2-phenylethyl]acetamide;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.85
TPSA
32.34

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.07
Consensus LogP
1.99
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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