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CAS 134822-76-7 6-HYDROXYCHROMENE-3-CARBOXALDEHYDE molecular structure lightbox
CAS RN: 134822-76-7

6-HYDROXYCHROMENE-3-CARBOXALDEHYDE

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  • Product code: starshine_CAS134822-76-7
  • Purity/Analytical Methods: >99.0%
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134822-76-7 / 6-hydroxy-2H-chromene-3-carbaldehyde

Standard CAS: 134822-76-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
134822-76-7
Multi CAS
No
Molecular Formula
C10H8O3
Molecular Weight
176.170000
Exact Mass
176.047344
SMILES
C1C(=CC2=C(O1)C=CC(=C2)O)C=O
InChI
InChI=1S/C10H8O3/c11-5-7-3-8-4-9(12)1-2-10(8)13-6-7/h1-5,12H,6H2
InChIKey
JSPGOHYLKVWWKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.64
TPSA
46.53

LogP / Solubility

WLOGP
1.37
MLOGP
1.2
XLogP3
1.1
Consensus LogP
1.22
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately 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)
-2.82

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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