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CAS 13305-19-6 Methyl (4-chlorophenyl)(hydroxy)acetate molecular structure lightbox
CAS RN: 13305-19-6

Methyl (4-chlorophenyl)(hydroxy)acetate

  • Product code: SSC-039711
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13305-19-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

13305-19-6 / methyl 2-(4-chlorophenyl)-2-hydroxyacetate

Standard CAS: 13305-19-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13305-19-6
Multi CAS
No
Molecular Formula
C9H9ClO3
Molecular Weight
200.620000
Exact Mass
200.024022
SMILES
COC(=O)C(C1=CC=C(C=C1)Cl)O
InChI
InChI=1S/C9H9ClO3/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8,11H,1H3
InChIKey
GISNRFMQCNBYDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.43
TPSA
46.53

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.8
Consensus LogP
1.57
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.85

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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