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CAS 1829-00-1 Titan Yellow molecular structure lightbox
CAS RN: 1829-00-1

Titan Yellow

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250912 100g In stock Shanghai, Tianjin Inquiry
Batchno.20250420 25g In stock Shanghai Inquiry
Batchno.20250305 500g In stock Shanghai Inquiry
Batchno.20260225 5g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250120 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
  • Product code: SSC-084637
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 10g
  • Available purity: N/A
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1829-00-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g N/A 0 Out of Stock Shenzhen Inquiry

1829-00-1 / Titan Yellow

Standard CAS: 1829-00-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1829-00-1
Multi CAS
No
Molecular Formula
C28H21N5NaO6S4
Molecular Weight
674.800000
Exact Mass
674.027237
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NN=NC4=CC=C(C=C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=O)(=O)O)S(=O)(=O)O.[Na]
InChI
InChI=1S/C28H21N5O6S4.Na/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39;/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39);
InChIKey
IUHWSFJADUMIGG-UHFFFAOYSA-N

Physical Properties

Physical Description
Yellowish-brown solid; [Merck Index]
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
30
Fraction Csp3
0.07
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
3
Molar refractivity
173.11
TPSA
171.27

LogP / Solubility

WLOGP
7.08
MLOGP
6.29
XLogP3
7.08
Consensus LogP
6.82
Log S (ESOL)
-8.53
Class (ESOL)
Insoluble
Log S (Ali)
-10.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H341 (16.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H350 (16.7%): May cause cancer [Danger Carcinogenicity] H360D (16.7%): May damage the unborn child [Danger Reproductive toxicity] H371 (16.7%): May cause damage to organs [Warning Specific target organ toxicity, single exposure] H373 (16.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P308+P316, P318, P319, P405, and P501

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