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CAS 131469-67-5 2-[(4-CHLORO-PHENYL)-HYDROXY-METHYL]-ACRYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 131469-67-5

2-[(4-CHLORO-PHENYL)-HYDROXY-METHYL]-ACRYLIC ACID METHYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251216 200mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS131469-67-5
  • Purity/Analytical Methods: >99.0%
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131469-67-5 / methyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate

Standard CAS: 131469-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131469-67-5
Multi CAS
No
Molecular Formula
C11H11ClO3
Molecular Weight
226.650000
Exact Mass
226.039672
SMILES
COC(=O)C(=C)C(C1=CC=C(C=C1)Cl)O
InChI
InChI=1S/C11H11ClO3/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8/h3-6,10,13H,1H2,2H3
InChIKey
GBKHNNKNMGBHSY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.57
TPSA
46.53

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
2.2
Consensus LogP
2.05
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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