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CAS 213903-67-4 2-(3,4-Dihydroxyphenyl)-1,3-benzodioxole-5-carboxaldehyde molecular structure lightbox
CAS RN: 213903-67-4

2-(3,4-Dihydroxyphenyl)-1,3-benzodioxole-5-carboxaldehyde

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Batchno.20260314 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS213903-67-4
  • Purity/Analytical Methods: >99.0%
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213903-67-4 / 2-(3,4-dihydroxyphenyl)-1,3-benzodioxole-5-carbaldehyde

Standard CAS: 213903-67-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
213903-67-4
Multi CAS
No
Molecular Formula
C14H10O5
Molecular Weight
258.230000
Exact Mass
258.052823
SMILES
C1=CC2=C(C=C1C=O)OC(O2)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C14H10O5/c15-7-8-1-4-12-13(5-8)19-14(18-12)9-2-3-10(16)11(17)6-9/h1-7,14,16-17H
InChIKey
GVZIWSSFZNAGTN-UHFFFAOYSA-N

Physical Properties

Melting Point
131 - 137 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
65.6
TPSA
75.99

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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