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CAS 102877-28-1 1-(4-CHLORO-3-METHYLPHENYL)ETHANOL molecular structure lightbox
CAS RN: 102877-28-1

1-(4-CHLORO-3-METHYLPHENYL)ETHANOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260324 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS102877-28-1
  • Purity/Analytical Methods: >99.0%
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102877-28-1 / 1-(4-chloro-3-methylphenyl)ethanol

1-(4-chloro-3-methylphenyl)ethanol | 1-(4-chloro-3-methylphenyl)ethan-1-ol | MFCD11521001

Standard CAS: 102877-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102877-28-1
Multi CAS
No
Molecular Formula
C9H11ClO
Molecular Weight
170.630000
Exact Mass
170.049843
SMILES
CC1=C(C=CC(=C1)C(C)O)Cl
InChI
InChI=1S/C9H11ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5,7,11H,1-2H3
InChIKey
XWAYAABIWOTNCD-UHFFFAOYSA-N
Synonyms
1-(4-chloro-3-methylphenyl)ethanol 1-(4-chloro-3-methylphenyl)ethan-1-ol MFCD11521001 1-(4-chloro-3-methyl-phenyl)ethanol AKOS006326028

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.82
TPSA
20.23

LogP / Solubility

WLOGP
2.7
MLOGP
2.37
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-1.84

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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