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CAS 1891181-95-5 Benzeneacetic acid, 3-chloro-α-hydroxy-2-methyl-, methyl ester molecular structure lightbox
CAS RN: 1891181-95-5

Benzeneacetic acid, 3-chloro-α-hydroxy-2-methyl-, methyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251212 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1891181-95-5
  • Purity/Analytical Methods: >99.0%
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1891181-95-5 / methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate

Standard CAS: 1891181-95-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1891181-95-5
Multi CAS
No
Molecular Formula
C10H11ClO3
Molecular Weight
214.640000
Exact Mass
214.039672
SMILES
CC1=C(C=CC=C1Cl)C(C(=O)OC)O
InChI
InChI=1S/C10H11ClO3/c1-6-7(4-3-5-8(6)11)9(12)10(13)14-2/h3-5,9,12H,1-2H3
InChIKey
KVCHYNNVRRUOPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.16
TPSA
46.53

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
2.2
Consensus LogP
1.89
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.71

Drug-likeness / Medicinal Chemistry

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

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