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CAS 1696-60-2 VANILLIN AZINE molecular structure lightbox
CAS RN: 1696-60-2

VANILLIN AZINE

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  • Product code: starshine_CAS1696-60-2
  • Purity/Analytical Methods: >99.0%
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1696-60-2 / 4-[[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-methoxyphenol

Standard CAS: 1696-60-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1696-60-2
Multi CAS
No
Molecular Formula
C16H16N2O4
Molecular Weight
300.310000
Exact Mass
300.111007
SMILES
COC1=C(C=CC(=C1)C=NN=CC2=CC(=C(C=C2)O)OC)O
InChI
InChI=1S/C16H16N2O4/c1-21-15-7-11(3-5-13(15)19)9-17-18-10-12-4-6-14(20)16(8-12)22-2/h3-10,19-20H,1-2H3
InChIKey
GGQDJSIYHIRXDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
84.51
TPSA
83.64

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2.5
Consensus LogP
2.45
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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