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CAS 691881-96-6 Benzenemethanol, 2,3-difluoro-alpha-methyl-, (alphaS)- (9CI) molecular structure lightbox
CAS RN: 691881-96-6

Benzenemethanol, 2,3-difluoro-alpha-methyl-, (alphaS)- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251027 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS691881-96-6
  • Purity/Analytical Methods: >99.0%
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691881-96-6 / 1-(2,3-difluorophenyl)ethanol

Standard CAS: 691881-96-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
691881-96-6
Multi CAS
Yes
Molecular Formula
C8F2H8O
Molecular Weight
158.140000
Exact Mass
158.054321
InChI
InChI=1S/C8H8F2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-5,11H,1H3
InChIKey
IWMIWBJLOWDKSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.99
TPSA
20.23

LogP / Solubility

WLOGP
2.02
MLOGP
1.77
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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