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CAS 1022961-12-1 2-amino-3-chloro-5-fluorobenzoic acid molecular structure lightbox
CAS RN: 1022961-12-1

2-amino-3-chloro-5-fluorobenzoic acid

  • Product code: SSC-003566
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1022961-12-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1022961-12-1 / 2-amino-3-chloro-5-fluorobenzoic acid

2-amino-3-chloro-5-fluorobenzoic acid | RefChem:463860 | 867-984-9

Standard CAS: 1022961-12-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1022961-12-1
Multi CAS
No
Molecular Formula
C7H5ClFNO2
Molecular Weight
189.570000
Exact Mass
188.999284
SMILES
C1=C(C=C(C(=C1C(=O)O)N)Cl)F
InChI
InChI=1S/C7H5ClFNO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)
InChIKey
VVVXUPVSKDWTEH-UHFFFAOYSA-N
Synonyms
2-amino-3-chloro-5-fluorobenzoic acid RefChem:463860 867-984-9 2-amino-3-chloro-5-fluoro-benzoic acid MFCD11193640

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
42.78
TPSA
63.32

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
2
Consensus LogP
1.77
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.63

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): 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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