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CAS 1195768-18-3 Methyl 3-Amino-2-fluorobenzoate molecular structure lightbox
CAS RN: 1195768-18-3

Methyl 3-Amino-2-fluorobenzoate

  • Product code: SSC-020108
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g, 500g
  • Available purity: >97%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1195768-18-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
10g >97% 5 In Stock Shanghai Inquiry
25g >97% 5 In Stock Hong Kong Inquiry
100g >97% 5 In Stock Hong Kong Inquiry
500g >97% 5 In Stock Shenzhen Inquiry

1195768-18-3 / methyl 3-amino-2-fluorobenzoate

2-(2-amino-5-fluorophenyl)acetic acid | MFCD22480939 | 2-(2-Amino-5-fluorophenyl)aceticacid

Standard CAS: 1195768-18-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1195768-18-3
Multi CAS
Yes
Molecular Formula
C8H8FNO2
Molecular Weight
169.150000
Exact Mass
169.053907
SMILES
COC(=O)C1=C(C(=CC=C1)N)F
InChI
InChI=1S/C8H8FNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
InChIKey
UOYDNSRSUSNCKS-UHFFFAOYSA-N
Synonyms
2-(2-amino-5-fluorophenyl)acetic acid MFCD22480939 2-(2-Amino-5-fluorophenyl)aceticacid SCHEMBL16396814 2-(2-amino-5-fluoro-phenyl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.15
TPSA
52.32

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
1.1
Consensus LogP
1.11
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-2.9

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)
Flammable Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H226 (37.5%): Flammable liquid and vapor [Warning Flammable liquids] H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (12.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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