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CAS 230615-59-5 2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine molecular structure lightbox
CAS RN: 230615-59-5

2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250515 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-112085
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g, 25g
  • Available purity: ≥98%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 230615-59-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 4 In Stock Shenzhen Inquiry
0.1g ≥98% 2 In Stock Shanghai Inquiry
0.25g ≥98% 2 In Stock Beijing Inquiry
5g ≥98% 2 In Stock Hong Kong Inquiry
10g ≥98% 2 In Stock Shenzhen Inquiry
25g ≥98% 2 In Stock Shenzhen Inquiry

230615-59-5 / 1-[(1R,8S)-4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

Standard CAS: 230615-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
230615-59-5
Multi CAS
No
Molecular Formula
C13H10F3N3O5
Molecular Weight
345.230000
Exact Mass
345.057255
SMILES
C1[C@@H]2CN(C[C@H]1C3=CC(=C(C=C23)[N+](=O)[O-])[N+](=O)[O-])C(=O)C(F)(F)F
InChI
InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2
InChIKey
BDTXJBWOCIFUMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
72.48
TPSA
106.59

LogP / Solubility

WLOGP
2.48
MLOGP
2.2
XLogP3
2.2
Consensus LogP
2.29
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5.5

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