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CAS 101336-14-5 Benzoic acid, 2-amino-3-fluoro-5-nitro- (9CI) molecular structure lightbox
CAS RN: 101336-14-5

Benzoic acid, 2-amino-3-fluoro-5-nitro- (9CI)

  • Product code: SSC-002184
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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 101336-14-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

101336-14-5 / 2-amino-3-fluoro-5-nitrobenzoic acid

2-Amino-3-fluoro-5-nitrobenzoic acid | Benzoic acid, 2-amino-3-fluoro-5-nitro- (9CI) | SCHEMBL3723504

Standard CAS: 101336-14-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101336-14-5
Multi CAS
No
Molecular Formula
C7H5FN2O4
Molecular Weight
200.120000
Exact Mass
200.023335
SMILES
C1=C(C=C(C(=C1C(=O)O)N)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5FN2O4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2H,9H2,(H,11,12)
InChIKey
QULHRHFQIGGDKQ-UHFFFAOYSA-N
Synonyms
2-Amino-3-fluoro-5-nitrobenzoic acid Benzoic acid, 2-amino-3-fluoro-5-nitro- (9CI) SCHEMBL3723504 2-Amino-3-fluoro-5-nitrobenzoicacid MFCD18825973

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
44.43
TPSA
106.46

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
1.2
Consensus LogP
1.03
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-3.22

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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