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CAS 1016869-97-8 2-cyclopropaneaMido-5-fluorobenzoic acid molecular structure lightbox
CAS RN: 1016869-97-8

2-cyclopropaneaMido-5-fluorobenzoic acid

  • Product code: SSC-002603
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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: 5g
  • 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 1016869-97-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1016869-97-8 / 2-(cyclopropanecarbonylamino)-5-fluorobenzoic acid

2-[(Cyclopropylcarbonyl)amino]-5-fluorobenzoic acid | 2-(Cyclopropanecarboxamido)-5-fluorobenzoic acid | MFCD09935518

Standard CAS: 1016869-97-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1016869-97-8
Multi CAS
Yes
Molecular Formula
C11H10FNO3
Molecular Weight
223.200000
Exact Mass
223.064471
SMILES
C1CC1C(=O)NC2=C(C=C(C=C2)F)C(=O)O
InChI
InChI=1S/C11H10FNO3/c12-7-3-4-9(8(5-7)11(15)16)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14)(H,15,16)
InChIKey
GXYAHTGTVLSWEM-UHFFFAOYSA-N
Synonyms
2-[(Cyclopropylcarbonyl)amino]-5-fluorobenzoic acid 2-(Cyclopropanecarboxamido)-5-fluorobenzoic acid MFCD09935518 2-(cyclopropanecarbonylamino)-5-fluorobenzoic acid 2-CYCLOPROPANEAMIDO-5-FLUOROBENZOIC ACID

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.71
TPSA
66.4

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.7
Consensus LogP
1.74
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-2.75

Drug-likeness / Medicinal Chemistry

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

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