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CAS 98968-68-4 2-amino-4-chloro-3-methylbenzoic acid molecular structure lightbox
CAS RN: 98968-68-4

2-amino-4-chloro-3-methylbenzoic acid

  • Product code: SSC-212894
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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 98968-68-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

98968-68-4 / 2-amino-4-chloro-3-methylbenzoic acid

Standard CAS: 98968-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98968-68-4
Multi CAS
No
Molecular Formula
C8H8CLNO2
Molecular Weight
185.610000
Exact Mass
185.024356
InChI
InChI=1S/C8H8ClNO2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKey
UJRYLIKAXUSWFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.56
TPSA
63.32

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
2.3
Consensus LogP
1.98
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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