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CAS 1339492-59-9 1-(2,6-DIFLUOROPHENYL)PROPAN-1-OL molecular structure lightbox
CAS RN: 1339492-59-9

1-(2,6-DIFLUOROPHENYL)PROPAN-1-OL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260416 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1339492-59-9
  • Purity/Analytical Methods: >99.0%
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1339492-59-9 / 1-(2,6-difluorophenyl)propan-1-ol

Standard CAS: 1339492-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1339492-59-9
Multi CAS
No
Molecular Formula
C9H10F2O
Molecular Weight
172.170000
Exact Mass
172.069971
SMILES
CCC(C1=C(C=CC=C1F)F)O
InChI
InChI=1S/C9H10F2O/c1-2-8(12)9-6(10)4-3-5-7(9)11/h3-5,8,12H,2H2,1H3
InChIKey
XZLYLAWFXAQBAR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.61
TPSA
20.23

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.24
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-2.06

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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