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CAS 170108-07-3 Benzoic acid, 2-amino-3,4-difluoro-, methyl ester (9CI) molecular structure lightbox
CAS RN: 170108-07-3

Benzoic acid, 2-amino-3,4-difluoro-, methyl ester (9CI)

  • Product code: SSC-074735
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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: ≥99%
  • 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 170108-07-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥99% 0 Out of Stock Hong Kong Inquiry

170108-07-3 / methyl 2-amino-3,4-difluorobenzoate

Standard CAS: 170108-07-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170108-07-3
Multi CAS
No
Molecular Formula
C8H7F2NO2
Molecular Weight
187.140000
Exact Mass
187.044485
SMILES
COC(=O)C1=C(C(=C(C=C1)F)F)N
InChI
InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-3-5(9)6(10)7(4)11/h2-3H,11H2,1H3
InChIKey
MQSMXRFDHQTFDU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.11
TPSA
52.32

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.8
Consensus LogP
1.43
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately 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)
-2.91

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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