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CAS 1025058-89-2 N-[(BENZYLAMINO)CARBONYL]-2-CHLOROPROPANAMIDE molecular structure lightbox
CAS RN: 1025058-89-2

N-[(BENZYLAMINO)CARBONYL]-2-CHLOROPROPANAMIDE

  • Product code: SSC-003757
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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 1025058-89-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1025058-89-2 / 2-[(2-chlorobenzoyl)amino]-4-methylsulfonylbutanoic acid

2-(2-Chlorobenzamido)-4-(methylsulfonyl)butanoic acid | 2-[(2-chlorophenyl)formamido]-4-methanesulfonylbutanoic acid | 2-[(2-chlorobenzoyl)amino]-4-methylsulfonylbutanoic acid

Standard CAS: 1025058-89-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1025058-89-2
Multi CAS
Yes
Molecular Formula
C12H14ClNO5S
Molecular Weight
319.760000
Exact Mass
319.028121
SMILES
CS(=O)(=O)CCC(C(=O)O)NC(=O)C1=CC=CC=C1Cl
InChI
InChI=1S/C12H14ClNO5S/c1-20(18,19)7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKey
NGFNQJSTFVSYTG-UHFFFAOYSA-N
Synonyms
2-(2-Chlorobenzamido)-4-(methylsulfonyl)butanoic acid 2-[(2-chlorophenyl)formamido]-4-methanesulfonylbutanoic acid 2-[(2-chlorobenzoyl)amino]-4-methylsulfonylbutanoic acid MFCD08691092 AKOS009075891

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.67
TPSA
100.54

LogP / Solubility

WLOGP
0.96
MLOGP
0.86
XLogP3
1.2
Consensus LogP
1.01
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] 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
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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