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CAS 1017778-30-1 3-Fluoro-2-methoxyphenylacetic molecular structure lightbox
CAS RN: 1017778-30-1

3-Fluoro-2-methoxyphenylacetic

  • Product code: SSC-002774
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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, 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 1017778-30-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry
5g ＞95% 0 Out of Stock Shanghai Inquiry

1017778-30-1 / 2-(3-fluoro-2-methoxyphenyl)acetic acid

3-Fluoro-2-methoxybenzeneacetic acid | RefChem:279360 | 3-FLUORO-2-METHOXYPHENYLACETIC ACID

Standard CAS: 1017778-30-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1017778-30-1
Multi CAS
No
Molecular Formula
C9H9FO3
Molecular Weight
184.160000
Exact Mass
184.053572
SMILES
COC1=C(C=CC=C1F)CC(=O)O
InChI
InChI=1S/C9H9FO3/c1-13-9-6(5-8(11)12)3-2-4-7(9)10/h2-4H,5H2,1H3,(H,11,12)
InChIKey
IWXZLDFRMHPZRQ-UHFFFAOYSA-N
Synonyms
3-Fluoro-2-methoxybenzeneacetic acid RefChem:279360 3-FLUORO-2-METHOXYPHENYLACETIC ACID 2-(3-fluoro-2-methoxyphenyl)acetic acid 3-Fluoro-2-methoxyphenylacetic

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.29
TPSA
46.53

LogP / Solubility

WLOGP
1.46
MLOGP
1.28
XLogP3
1.5
Consensus LogP
1.41
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.81

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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