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CAS 1314976-74-3 1-(5-Chloro-2-methylphenyl)propan-1-ol molecular structure lightbox
CAS RN: 1314976-74-3

1-(5-Chloro-2-methylphenyl)propan-1-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250408 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1314976-74-3
  • Purity/Analytical Methods: >99.0%
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1314976-74-3 / 1-(5-chloro-2-methylphenyl)propan-1-ol

Standard CAS: 1314976-74-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314976-74-3
Multi CAS
No
Molecular Formula
C10H13ClO
Molecular Weight
184.660000
Exact Mass
184.065493
SMILES
CCC(C1=C(C=CC(=C1)Cl)C)O
InChI
InChI=1S/C10H13ClO/c1-3-10(12)9-6-8(11)5-4-7(9)2/h4-6,10,12H,3H2,1-2H3
InChIKey
YCBSGRYSLZUAKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.44
TPSA
20.23

LogP / Solubility

WLOGP
3.09
MLOGP
2.72
XLogP3
3
Consensus LogP
2.94
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-1.65

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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