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CAS 1113049-61-8 2-AMino-4-fluoro-5-hydroxy-benzoic acid Methyl ester molecular structure lightbox
CAS RN: 1113049-61-8

2-AMino-4-fluoro-5-hydroxy-benzoic acid Methyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250728 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1113049-61-8
  • Purity/Analytical Methods: >99.0%
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1113049-61-8 / methyl 2-amino-4-fluoro-5-hydroxybenzoate

METHYL 2-AMINO-4-FLUORO-5-HYDROXYBENZOATE | DTXSID60718836 | RefChem:814029

Standard CAS: 1113049-61-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1113049-61-8
Multi CAS
No
Molecular Formula
C8H8FNO3
Molecular Weight
185.150000
Exact Mass
185.048821
SMILES
COC(=O)C1=CC(=C(C=C1N)F)O
InChI
InChI=1S/C8H8FNO3/c1-13-8(12)4-2-7(11)5(9)3-6(4)10/h2-3,11H,10H2,1H3
InChIKey
FSUONMUAAVMIJC-UHFFFAOYSA-N
Synonyms
METHYL 2-AMINO-4-FLUORO-5-HYDROXYBENZOATE DTXSID60718836 RefChem:814029 DTXCID70669582 996-894-3

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.82
TPSA
72.55

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
1.4
Consensus LogP
1.03
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-3.21

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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