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CAS 1149388-52-2 5-Amino-4-cyano-2-fluoro-benzoic acid methyl ester molecular structure lightbox
CAS RN: 1149388-52-2

5-Amino-4-cyano-2-fluoro-benzoic acid methyl ester

  • Product code: SSC-014642
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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 1149388-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1149388-52-2 / methyl 5-amino-4-cyano-2-fluorobenzoate

methyl 5-amino-4-cyano-2-fluorobenzoate | MFCD24642335 | Methyl5-Amino-4-cyano-2-fluorobenzoate

Standard CAS: 1149388-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1149388-52-2
Multi CAS
No
Molecular Formula
C9H7FN2O2
Molecular Weight
194.160000
Exact Mass
194.049156
SMILES
COC(=O)C1=C(C=C(C(=C1)N)C#N)F
InChI
InChI=1S/C9H7FN2O2/c1-14-9(13)6-3-8(12)5(4-11)2-7(6)10/h2-3H,12H2,1H3
InChIKey
UZCAYVDROGOEHD-UHFFFAOYSA-N
Synonyms
methyl 5-amino-4-cyano-2-fluorobenzoate MFCD24642335 Methyl5-Amino-4-cyano-2-fluorobenzoate Benzoic acid, 5-amino-4-cyano-2-fluoro-, methyl ester SCHEMBL2427460

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.87
TPSA
76.11

LogP / Solubility

WLOGP
1.07
MLOGP
0.94
XLogP3
1.5
Consensus LogP
1.17
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-3.15

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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