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CAS 114747-45-4 Technocolor Purple 3 molecular structure lightbox
CAS RN: 114747-45-4

Technocolor Purple 3

Product Availability

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8 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250906 100g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250107 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251230 10g Out of stock Inquiry
Batchno.20250318 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251128 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250317 25g In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20251215 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260222 200mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-014476
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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: 5g
  • Available purity: ＞97%
  • 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 114747-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

114747-45-4 / 1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

Spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine], 1,3-dihydro-1,3,3-trimethyl-6'-(1-piperidinyl)- | DTXSID30888873 | Spiro(2H-indole-2,3'-(3H)naphth(2,1-b)(1,4)oxazine), 1,3-dihydro-1,3,3-trimethyl-6'-(1-piperidinyl)-

Standard CAS: 114747-45-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114747-45-4
Multi CAS
No
Molecular Formula
C27H29N3O
Molecular Weight
411.500000
Exact Mass
411.231063
SMILES
CC1(C2=CC=CC=C2N(C13C=NC4=C(O3)C=C(C5=CC=CC=C54)N6CCCCC6)C)C
InChI
InChI=1S/C27H29N3O/c1-26(2)21-13-7-8-14-22(21)29(3)27(26)18-28-25-20-12-6-5-11-19(20)23(17-24(25)31-27)30-15-9-4-10-16-30/h5-8,11-14,17-18H,4,9-10,15-16H2,1-3H3
InChIKey
YAWJWXXKKHOMQT-UHFFFAOYSA-N
Synonyms
Spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine], 1,3-dihydro-1,3,3-trimethyl-6'-(1-piperidinyl)- DTXSID30888873 Spiro(2H-indole-2,3'-(3H)naphth(2,1-b)(1,4)oxazine), 1,3-dihydro-1,3,3-trimethyl-6'-(1-piperidinyl)- Spiro[2H-indole-2,3'-(3H)naphth[2,1-b][1,4]oxazine], 1,3-dihydro-1,3,3-trimethyl-6'-(1-piperidinyl)- RefChem:888805

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.37
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
129.39
TPSA
28.07

LogP / Solubility

WLOGP
6.05
MLOGP
5.35
XLogP3
6
Consensus LogP
5.8
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.48
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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