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CAS 106014-25-9 Methyl 4-fluoro-2-formylbenzoate molecular structure lightbox
CAS RN: 106014-25-9

Methyl 4-fluoro-2-formylbenzoate

  • Product code: SSC-007677
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 106014-25-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 3 In Stock Beijing Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Hong Kong Inquiry

106014-25-9 / methyl 4-fluoro-2-formylbenzoate

methyl 4-fluoro-2-formylbenzoate | MFCD24685411 | methyl 4-fluoro-2-formyl-benzoate

Standard CAS: 106014-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106014-25-9
Multi CAS
No
Molecular Formula
C9H7FO3
Molecular Weight
182.150000
Exact Mass
182.037922
SMILES
COC(=O)C1=C(C=C(C=C1)F)C=O
InChI
InChI=1S/C9H7FO3/c1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-5H,1H3
InChIKey
HWHQBDHZTPRDFN-UHFFFAOYSA-N
Synonyms
methyl 4-fluoro-2-formylbenzoate MFCD24685411 methyl 4-fluoro-2-formyl-benzoate methyl4-fluoro-2-formylbenzoate SCHEMBL10844450

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.13
TPSA
43.37

LogP / Solubility

WLOGP
1.42
MLOGP
1.25
XLogP3
1.3
Consensus LogP
1.32
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-2.82

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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