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CAS 114747-44-3 Spiro(2H-indole-2,3′-(3H)naphth(2,1-B)(1,4)oxazine), 6′-(2,3-dihydro-1H-indol-1-yl)-1,3-dihydro-1,3,3-trimethyl- molecular structure lightbox
CAS RN: 114747-44-3

Spiro(2H-indole-2,3′-(3H)naphth(2,1-B)(1,4)oxazine), 6′-(2,3-dihydro-1H-indol-1-yl)-1,3-dihydro-1,3,3-trimethyl-

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9 package records8 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250117 1g In stock Inquiry
Batchno.20260624 250mg In stock Inquiry
Batchno.20250222 25g In stock Inquiry
Batchno.20251011 5g In stock Inquiry
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Batchno.20260511 100g Out of stock Inquiry
Batchno.20260119 10g In stock Shanghai Inquiry
Batchno.20250302 1g In stock Shanghai Inquiry
Batchno.20250119 25g In stock Shenzhen, Chengdu Inquiry
Batchno.20251026 5g In stock Shanghai Inquiry
  • Product code: SSC-014475
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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: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

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Recorded sizes, purity and stock details for CAS 114747-44-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

114747-44-3 / 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

DTXSID70888872 | Spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine], 6'-(2,3-dihydro-1H-indol-1-yl)-1,3-dihydro-1,3,3-trimethyl- | Spiro(2H-indole-2,3'-(3H)naphth(2,1-b)(1,4)oxazine), 6'-(2,3-dihydro-1H-indol-1-yl)-1,3-dihydro-1,3,3-trimethyl-

Standard CAS: 114747-44-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114747-44-3
Multi CAS
No
Molecular Formula
C30H27N3O
Molecular Weight
445.600000
Exact Mass
445.215412
SMILES
CC1(C2=CC=CC=C2N(C13C=NC4=C(O3)C=C(C5=CC=CC=C54)N6CCC7=CC=CC=C76)C)C
InChI
InChI=1S/C30H27N3O/c1-29(2)23-13-7-9-15-25(23)32(3)30(29)19-31-28-22-12-6-5-11-21(22)26(18-27(28)34-30)33-17-16-20-10-4-8-14-24(20)33/h4-15,18-19H,16-17H2,1-3H3
InChIKey
PITZBBWQUBGWTD-UHFFFAOYSA-N
Synonyms
DTXSID70888872 Spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine], 6'-(2,3-dihydro-1H-indol-1-yl)-1,3-dihydro-1,3,3-trimethyl- Spiro(2H-indole-2,3'-(3H)naphth(2,1-b)(1,4)oxazine), 6'-(2,3-dihydro-1H-indol-1-yl)-1,3-dihydro-1,3,3-trimethyl- Spiro[2H-indole-2,3'-(3H)naphth[2,1-b][1,4]oxazine], 6'-(2,3-dihydro-1H-indol-1-yl)-1,3-dihydro-1,3,3-trimethyl- RefChem:888806

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.23
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
140.48
TPSA
28.07

LogP / Solubility

WLOGP
6.75
MLOGP
5.97
XLogP3
6.8
Consensus LogP
6.51
Log S (ESOL)
-7.27
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.28
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)
-0.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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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