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CAS 1194804-60-8 3-(Methylamino)benzoic acid hydrochloride molecular structure lightbox
CAS RN: 1194804-60-8

3-(Methylamino)benzoic acid hydrochloride

  • Product code: SSC-020018
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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: ＞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 1194804-60-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1194804-60-8 / 3-(methylamino)benzoic acid;hydrochloride

3-(Methylamino)benzoic acid hydrochloride | MFCD09752165 | 3-(methylamino)benzoic acid;hydrochloride

Standard CAS: 1194804-60-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1194804-60-8
Multi CAS
No
Molecular Formula
C8H10ClNO2
Molecular Weight
187.620000
Exact Mass
187.040006
SMILES
CNC1=CC=CC(=C1)C(=O)O.Cl
InChI
InChI=1S/C8H9NO2.ClH/c1-9-7-4-2-3-6(5-7)8(10)11;/h2-5,9H,1H3,(H,10,11);1H
InChIKey
ITXSCWSMUFDUOW-UHFFFAOYSA-N
Synonyms
3-(Methylamino)benzoic acid hydrochloride MFCD09752165 3-(methylamino)benzoic acid;hydrochloride Benzoic acid, 3-(methylamino)-, hydrochloride (1:1) 3-(Methylamino)benzoic acid HCl

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.2
TPSA
49.33

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.85
Consensus LogP
1.78
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-2.55

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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