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CAS 1092980-67-0 Benzoic acid, 2-amino-3-fluoro-5-nitro-, methyl ester molecular structure lightbox
CAS RN: 1092980-67-0

Benzoic acid, 2-amino-3-fluoro-5-nitro-, methyl ester

  • Product code: SSC-010550
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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 1092980-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1092980-67-0 / methyl 2-amino-3-fluoro-5-nitrobenzoate

methyl 2-amino-3-fluoro-5-nitrobenzoate | MFCD28722428 | SCHEMBL3722699

Standard CAS: 1092980-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092980-67-0
Multi CAS
No
Molecular Formula
C8H7FN2O4
Molecular Weight
214.150000
Exact Mass
214.038985
SMILES
COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])F)N
InChI
InChI=1S/C8H7FN2O4/c1-15-8(12)5-2-4(11(13)14)3-6(9)7(5)10/h2-3H,10H2,1H3
InChIKey
PTOTYGXZPPHCLL-UHFFFAOYSA-N
Synonyms
methyl 2-amino-3-fluoro-5-nitrobenzoate MFCD28722428 SCHEMBL3722699 SCHEMBL29607722 SY297844

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
48.81
TPSA
95.46

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
1.6
Consensus LogP
1.22
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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