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CAS 23754-45-2 4-[(Methylamino)carbonyl]benzoic acid molecular structure lightbox
CAS RN: 23754-45-2

4-[(Methylamino)carbonyl]benzoic acid

  • Product code: SSC-115488
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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 23754-45-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

23754-45-2 / 4-(methylcarbamoyl)benzoic acid

Standard CAS: 23754-45-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23754-45-2
Multi CAS
No
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
SMILES
CNC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H9NO3/c1-10-8(11)6-2-4-7(5-3-6)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKey
ZYTCRZMJZJPYEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.79
TPSA
66.4

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
0.7
Consensus LogP
0.7
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-3.28

Drug-likeness / Medicinal Chemistry

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

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