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CAS 1056629-20-9 3-Azaspiro[5.5]undecane-3-carboxylic acid, 9-oxo-,phenylmethyl ester molecular structure lightbox
CAS RN: 1056629-20-9

3-Azaspiro[5.5]undecane-3-carboxylic acid, 9-oxo-,phenylmethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 500mg / 1g Out of stock 30 business days Inquiry
  • Product code: SSC-007380
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Verified Factory Data

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  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

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Recorded sizes, purity and stock details for CAS 1056629-20-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Shenzhen Inquiry
5g >95% 1 In Stock Shanghai Inquiry
10g >95% 1 In Stock Shenzhen Inquiry

1056629-20-9 / benzyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate

Benzyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate | DTXSID80733006 | Benzyl 9-oxo-3-azaspiro(5.5)undecane-3-carboxylate

Standard CAS: 1056629-20-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1056629-20-9
Multi CAS
No
Molecular Formula
C18H23NO3
Molecular Weight
301.400000
Exact Mass
301.167794
SMILES
C1CC2(CCC1=O)CCN(CC2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C18H23NO3/c20-16-6-8-18(9-7-16)10-12-19(13-11-18)17(21)22-14-15-4-2-1-3-5-15/h1-5H,6-14H2
InChIKey
XWVRAUFBYDPEPY-UHFFFAOYSA-N
Synonyms
Benzyl 9-oxo-3-azaspiro[5.5]undecane-3-carboxylate DTXSID80733006 Benzyl 9-oxo-3-azaspiro(5.5)undecane-3-carboxylate RefChem:328538 DTXCID40683750

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
83.34
TPSA
46.61

LogP / Solubility

WLOGP
3.55
MLOGP
3.13
XLogP3
2.4
Consensus LogP
3.03
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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