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CAS 71780-40-0 METHYL 3-HYDROXY-4-(HYDROXYMETHYL)BENZOATE molecular structure lightbox
CAS RN: 71780-40-0

METHYL 3-HYDROXY-4-(HYDROXYMETHYL)BENZOATE

  • Product code: SSC-181330
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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 71780-40-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Beijing Inquiry

71780-40-0 / methyl 3-hydroxy-4-(hydroxymethyl)benzoate

Standard CAS: 71780-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
71780-40-0
Multi CAS
No
Molecular Formula
C9H10O4
Molecular Weight
182.170000
Exact Mass
182.057909
InChI
InChI=1S/C9H10O4/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4,10-11H,5H2,1H3
InChIKey
IPKROFXTOPMVEF-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
4
H-bond donors
2
Molar refractivity
45.37
TPSA
66.76

LogP / Solubility

WLOGP
0.67
MLOGP
0.59
XLogP3
1.1
Consensus LogP
0.79
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-3.35

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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