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CAS 101012-31-1 2-Amino-3-chloro-5-iodo-benzoic acid molecular structure lightbox
CAS RN: 101012-31-1

2-Amino-3-chloro-5-iodo-benzoic acid

  • Product code: SSC-001871
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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 101012-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

101012-31-1 / 2-amino-3-chloro-5-iodobenzoic acid

2-amino-3-chloro-5-iodobenzoic acid | 2-amino-3-chloro-5-iodo-benzoic acid | NSC190698

Standard CAS: 101012-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101012-31-1
Multi CAS
No
Molecular Formula
C7H5ClINO2
Molecular Weight
297.480000
Exact Mass
296.905350
SMILES
C1=C(C=C(C(=C1C(=O)O)N)Cl)I
InChI
InChI=1S/C7H5ClINO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)
InChIKey
DZCKORLNNQYXLL-UHFFFAOYSA-N
Synonyms
2-amino-3-chloro-5-iodobenzoic acid 2-amino-3-chloro-5-iodo-benzoic acid NSC190698 SCHEMBL958617 3-Chloro-5-iodoanthranilic Acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.54
TPSA
63.32

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
2.6
Consensus LogP
2.27
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly 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)
-2.95

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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