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CAS 67853-03-6 3-HYDROXYMETHYL-BENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 67853-03-6

3-HYDROXYMETHYL-BENZOIC ACID METHYL ESTER

  • Product code: SSC-177607
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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 67853-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

67853-03-6 / methyl 3-(hydroxymethyl)benzoate

Standard CAS: 67853-03-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
67853-03-6
Multi CAS
No
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
InChI
InChI=1S/C9H10O3/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5,10H,6H2,1H3
InChIKey
FGOQWQMPNSYDBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.7
TPSA
46.53

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
1.5
Consensus LogP
1.11
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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