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CAS 165115-73-1 1,3-PROPANEDIOL, 2-[2-(2,4-DIFLUOROPHENYL)-2-PROPEN-1-YL]- molecular structure lightbox
CAS RN: 165115-73-1

1,3-PROPANEDIOL, 2-[2-(2,4-DIFLUOROPHENYL)-2-PROPEN-1-YL]-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260323 1g / 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS165115-73-1
  • Purity/Analytical Methods: >99.0%
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165115-73-1 / 2-[2-(2,4-difluorophenyl)prop-2-enyl]propane-1,3-diol

Standard CAS: 165115-73-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
165115-73-1
Multi CAS
No
Molecular Formula
C12H14F2O2
Molecular Weight
228.230000
Exact Mass
228.096186
SMILES
C=C(CC(CO)CO)C1=C(C=C(C=C1)F)F
InChI
InChI=1S/C12H14F2O2/c1-8(4-9(6-15)7-16)11-3-2-10(13)5-12(11)14/h2-3,5,9,15-16H,1,4,6-7H2
InChIKey
WOLIKRXEOQATPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.67
TPSA
40.46

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
2.3
Consensus LogP
2
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
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)
-2.71

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (22.9%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (22.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (20.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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