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CAS 104082-15-7 N-[[5-(2-CHLOROACETYL)THIEN-2-YL]METHYL]ACETAMIDE molecular structure lightbox
CAS RN: 104082-15-7

N-[[5-(2-CHLOROACETYL)THIEN-2-YL]METHYL]ACETAMIDE

  • Product code: SSC-005853
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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 104082-15-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

104082-15-7 / N-[[5-(2-chloroacetyl)thiophen-2-yl]methyl]acetamide

N-{[5-(2-chloroacetyl)thiophen-2-yl]methyl}acetamide | N-[[5-(2-chloroacetyl)thiophen-2-yl]methyl]acetamide | N-((5-(2-Chloroacetyl)thiophen-2-yl)methyl)acetamide

Standard CAS: 104082-15-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104082-15-7
Multi CAS
No
Molecular Formula
C9H10ClNO2S
Molecular Weight
231.700000
Exact Mass
231.012077
SMILES
CC(=O)NCC1=CC=C(S1)C(=O)CCl
InChI
InChI=1S/C9H10ClNO2S/c1-6(12)11-5-7-2-3-9(14-7)8(13)4-10/h2-3H,4-5H2,1H3,(H,11,12)
InChIKey
BBDWEMUVRXBMRC-UHFFFAOYSA-N
Synonyms
N-{[5-(2-chloroacetyl)thiophen-2-yl]methyl}acetamide N-[[5-(2-chloroacetyl)thiophen-2-yl]methyl]acetamide N-((5-(2-Chloroacetyl)thiophen-2-yl)methyl)acetamide N-([5-(2-CHLOROACETYL)THIOPHEN-2-YL]METHYL)ACETAMIDE RefChem:823087

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.89
TPSA
46.17

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
1.4
Consensus LogP
1.6
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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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