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CAS 1086394-72-0 Benzyl 2,7-diazaspiro[4.5]decane-2-carboxylate molecular structure lightbox
CAS RN: 1086394-72-0

Benzyl 2,7-diazaspiro[4.5]decane-2-carboxylate

  • Product code: SSC-009938
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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: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • 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 1086394-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 1 In Stock Shanghai Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1086394-72-0 / benzyl 2,9-diazaspiro[4.5]decane-2-carboxylate

Benzyl 2,7-diazaspiro[4.5]decane-2-carboxylate | 2-CBZ-2,7-DIAZASPIRO[4.5]DECANE | MFCD11223504

Standard CAS: 1086394-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1086394-72-0
Multi CAS
No
Molecular Formula
C16H22N2O2
Molecular Weight
274.360000
Exact Mass
274.168128
SMILES
C1CC2(CCN(C2)C(=O)OCC3=CC=CC=C3)CNC1
InChI
InChI=1S/C16H22N2O2/c19-15(20-11-14-5-2-1-3-6-14)18-10-8-16(13-18)7-4-9-17-12-16/h1-3,5-6,17H,4,7-13H2
InChIKey
HNPMBBZXQQFXNW-UHFFFAOYSA-N
Synonyms
Benzyl 2,7-diazaspiro[4.5]decane-2-carboxylate 2-CBZ-2,7-DIAZASPIRO[4.5]DECANE MFCD11223504 benzyl 2,9-diazaspiro[4.5]decane-2-carboxylate Benzyl2,7-diazaspiro[4.5]decane-2-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.35
TPSA
41.57

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
1.9
Consensus LogP
2.14
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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