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CAS 1141-37-3 4-N-bis(2-chloroethyl)aminobenzoic acid molecular structure lightbox
CAS RN: 1141-37-3

4-N-bis(2-chloroethyl)aminobenzoic acid

  • Product code: SSC-013996
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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 1141-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1141-37-3 / 4-[bis(2-chloroethyl)amino]benzoic acid

4-(Bis(2-chloroethyl)amino)benzoic acid | 4-N-Bis(2-chloroethyl)aminobenzoic acid | 4-[Bis(2-chloroethyl)amino]benzoic acid

Standard CAS: 1141-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1141-37-3
Multi CAS
No
Molecular Formula
C11H13Cl2NO2
Molecular Weight
262.130000
Exact Mass
261.032334
SMILES
C1=CC(=CC=C1C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)
InChIKey
PCLQMXVMRDPVKX-UHFFFAOYSA-N
Synonyms
4-(Bis(2-chloroethyl)amino)benzoic acid 4-N-Bis(2-chloroethyl)aminobenzoic acid 4-[Bis(2-chloroethyl)amino]benzoic acid Benzoic acid, 4-(bis(2-chloroethyl)amino)- KD3AZX3R33

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.05
TPSA
40.54

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
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)
-2.42

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
1.5

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