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CAS 193953-02-5 methyl 3,5-bis(hydroxymethyl)benzoate molecular structure lightbox
CAS RN: 193953-02-5

methyl 3,5-bis(hydroxymethyl)benzoate

  • Product code: SSC-091599
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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: ＞97%
  • 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 193953-02-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

193953-02-5 / methyl 3,5-bis(hydroxymethyl)benzoate

Standard CAS: 193953-02-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
193953-02-5
Multi CAS
No
Molecular Formula
C10H12O4
Molecular Weight
196.200000
Exact Mass
196.073559
SMILES
COC(=O)C1=CC(=CC(=C1)CO)CO
InChI
InChI=1S/C10H12O4/c1-14-10(13)9-3-7(5-11)2-8(4-9)6-12/h2-4,11-12H,5-6H2,1H3
InChIKey
PDCYWPCWFFWHPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.63
TPSA
66.76

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
Consensus LogP
0.29
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-3.59

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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