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CAS 118-04-7 2-(3-Amino-4-chloro-benzoyl)benzoic acid molecular structure lightbox
CAS RN: 118-04-7

2-(3-Amino-4-chloro-benzoyl)benzoic acid

  • Product code: SSC-017845
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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: 25g
  • Available purity: ＞97%
  • 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 118-04-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

118-04-7 / 2-(3-amino-4-chlorobenzoyl)benzoic acid

2-(3-Amino-4-chlorobenzoyl)benzoic acid | Benzoic acid, 2-(3-amino-4-chlorobenzoyl)- | o-(3-Amino-4-chlorobenzoyl)benzoic acid

Standard CAS: 118-04-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118-04-7
Multi CAS
Yes
Molecular Formula
C14H10ClNO3
Molecular Weight
275.680000
Exact Mass
275.034921
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)Cl)N)C(=O)O
InChI
InChI=1S/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19)
InChIKey
MQECGSWGDQIHHD-UHFFFAOYSA-N
Synonyms
2-(3-Amino-4-chlorobenzoyl)benzoic acid Benzoic acid, 2-(3-amino-4-chlorobenzoyl)- o-(3-Amino-4-chlorobenzoyl)benzoic acid Benzoic acid, o-(3-amino-4-chlorobenzoyl)- EINECS 204-230-4

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.7
TPSA
80.39

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (85.7%): 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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