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CAS 1272321-70-6 3,6-Diazabicyclo[3.2.2]nonan-7-one, 3-(phenylMethyl)- molecular structure lightbox
CAS RN: 1272321-70-6

3,6-Diazabicyclo[3.2.2]nonan-7-one, 3-(phenylMethyl)-

  • Product code: SSC-034718
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 1272321-70-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Hong Kong Inquiry
5g >95% 2 In Stock Beijing Inquiry

1272321-70-6 / 3-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

Standard CAS: 1272321-70-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272321-70-6
Multi CAS
No
Molecular Formula
C14H18N2O
Molecular Weight
230.310000
Exact Mass
230.141913
SMILES
C1CC2CN(CC1C(=O)N2)CC3=CC=CC=C3
InChI
InChI=1S/C14H18N2O/c17-14-12-6-7-13(15-14)10-16(9-12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,15,17)
InChIKey
BJIARHXPANJFCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.37
TPSA
32.34

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.4
Consensus LogP
1.34
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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