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CAS 87808-11-5 Methyl 3-(1-Hydroxyethyl)benzoate molecular structure lightbox
CAS RN: 87808-11-5

Methyl 3-(1-Hydroxyethyl)benzoate

  • Product code: SSC-198113
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 87808-11-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 2 In Stock Hong Kong Inquiry

87808-11-5 / methyl 3-(1-hydroxyethyl)benzoate

Standard CAS: 87808-11-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87808-11-5
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
InChI
InChI=1S/C10H12O3/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-7,11H,1-2H3
InChIKey
NYOJUUILPLWPHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.42
TPSA
46.53

LogP / Solubility

WLOGP
1.53
MLOGP
1.34
XLogP3
1.9
Consensus LogP
1.59
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.74

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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