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CAS 913985-07-6 4-(difluoroMethoxy)-3-hydroxybenzoic acid molecular structure lightbox
CAS RN: 913985-07-6

4-(difluoroMethoxy)-3-hydroxybenzoic acid

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251130 100mg In stock Shanghai Inquiry
Batchno.20260618 1g In stock Shanghai Inquiry
Batchno.20251101 250mg In stock Shanghai Inquiry
Batchno.20250110 5g Out of stock Inquiry
  • Product code: starshine_CAS913985-07-6
  • Purity/Analytical Methods: >99.0%
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913985-07-6 / 4-(difluoromethoxy)-3-hydroxybenzoic acid

Standard CAS: 913985-07-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
913985-07-6
Multi CAS
No
Molecular Formula
C8F2H6O4
Molecular Weight
204.130000
Exact Mass
204.023415
InChI
InChI=1S/C8H6F2O4/c9-8(10)14-6-2-1-4(7(12)13)3-5(6)11/h1-3,8,11H,(H,12,13)
InChIKey
BWKXOOXYCKHVMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
41.7
TPSA
66.76

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
2.4
Consensus LogP
1.86
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.76

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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