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CAS 76646-42-9 3-HYDROXYMETHYL-4-METHOXY-BENZALDEHYDE molecular structure lightbox
CAS RN: 76646-42-9

3-HYDROXYMETHYL-4-METHOXY-BENZALDEHYDE

  • Product code: SSC-186082
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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: 0.25g, 1g, 5g, 0.1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 76646-42-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Beijing Inquiry
5g >95% 5 In Stock Hong Kong Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry

76646-42-9 / 3-(hydroxymethyl)-4-methoxybenzaldehyde

Standard CAS: 76646-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76646-42-9
Multi CAS
No
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
InChI
InChI=1S/C9H10O3/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-5,11H,6H2,1H3
InChIKey
SQNWBFUAFUQJNU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.3
TPSA
46.53

LogP / Solubility

WLOGP
1
MLOGP
0.88
XLogP3
1
Consensus LogP
0.96
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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