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CAS 1211596-29-0 3,5-Difluoro-4-(hydroxymethyl)benzoicacid molecular structure lightbox
CAS RN: 1211596-29-0

3,5-Difluoro-4-(hydroxymethyl)benzoicacid

  • Product code: SSC-022920
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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 1211596-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1211596-29-0 / 3,5-difluoro-4-(hydroxymethyl)benzoic acid

3,5-difluoro-4-(hydroxymethyl)benzoic acid | 3,5-DIFLUORO-4-(HYDROXYMETHYL)BENZOICACID | MFCD12547172

Standard CAS: 1211596-29-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211596-29-0
Multi CAS
No
Molecular Formula
C8H6F2O3
Molecular Weight
188.130000
Exact Mass
188.028500
SMILES
C1=C(C=C(C(=C1F)CO)F)C(=O)O
InChI
InChI=1S/C8H6F2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11H,3H2,(H,12,13)
InChIKey
KJXISPQWLQRHDO-UHFFFAOYSA-N
Synonyms
3,5-difluoro-4-(hydroxymethyl)benzoic acid 3,5-DIFLUORO-4-(HYDROXYMETHYL)BENZOICACID MFCD12547172 SCHEMBL13304068 DTXSID30677426

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.24
TPSA
57.53

LogP / Solubility

WLOGP
1.16
MLOGP
1.02
XLogP3
0.8
Consensus LogP
0.99
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.05

Drug-likeness / Medicinal Chemistry

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

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