![CAS 1332530-45-6 6-Aza-spiro[2.5]octane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1332530-45-6.gif)
CAS RN: 1332530-45-6
6-Aza-spiro[2.5]octane-1-carboxylic acid
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1332530-45-6
- Purity/Analytical Methods: >99.0%
1332530-45-6 / 6-azaspiro[2.5]octane-2-carboxylic acid;hydrochloride
Basic Information
CAS
1332530-45-6
Multi CAS
No
Molecular Formula
C8H14ClNO2
Molecular Weight
191.650000
Exact Mass
191.071306
SMILES
C1CNCCC12CC2C(=O)O.Cl
InChI
InChI=1S/C8H13NO2.ClH/c10-7(11)6-5-8(6)1-3-9-4-2-8;/h6,9H,1-5H2,(H,10,11);1H
InChIKey
VFEIJLDQEVDHOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.53
TPSA
49.33
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
0.88
Consensus LogP
0.85
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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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