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CAS 129-09-9 Vat Yellow 2 molecular structure lightbox
CAS RN: 129-09-9

Vat Yellow 2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250401 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS129-09-9
  • Purity/Analytical Methods: >99.0%
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129-09-9 / 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16,19-octaene-2,12-dione

Standard CAS: 129-09-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
129-09-9
Multi CAS
No
Molecular Formula
C28H14N2O2S2
Molecular Weight
474.600000
Exact Mass
474.049670
SMILES
C1=CC=C(C=C1)C2=NC3=C(S2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5SC(=N6)C7=CC=CC=C7
InChI
InChI=1S/C28H14N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-14H
InChIKey
GFFQNEGBFFGLQG-UHFFFAOYSA-N

Physical Properties

Physical Description
Brown odorless grains

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
30
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
136.98
TPSA
59.92

LogP / Solubility

WLOGP
7.02
MLOGP
6.21
XLogP3
7.1
Consensus LogP
6.78
Log S (ESOL)
-7.72
Class (ESOL)
Insoluble
Log S (Ali)
-8.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (22.2%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (40.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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