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CAS 1203797-13-0 7-methyl-2,7-diazaspiro[4.5]decan-6-one(SALTDATA: HCl) molecular structure lightbox
CAS RN: 1203797-13-0

7-methyl-2,7-diazaspiro[4.5]decan-6-one(SALTDATA: HCl)

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  • Product code: starshine_CAS1203797-13-0
  • Purity/Analytical Methods: >99.0%
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1203797-13-0 / 7-methyl-2,7-diazaspiro[4.5]decan-6-one

7-Methyl-2,7-diazaspiro[4.5]decan-6-one | 7-Methyl-2,7-diazaspiro(4.5)decan-6-one | RefChem:546799

Standard CAS: 1203797-13-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1203797-13-0
Multi CAS
No
Molecular Formula
C9H16N2O
Molecular Weight
168.240000
Exact Mass
168.126263
SMILES
CN1CCCC2(C1=O)CCNC2
InChI
InChI=1S/C9H16N2O/c1-11-6-2-3-9(8(11)12)4-5-10-7-9/h10H,2-7H2,1H3
InChIKey
GDSSVYWSZYKWQL-UHFFFAOYSA-N
Synonyms
7-Methyl-2,7-diazaspiro[4.5]decan-6-one 7-Methyl-2,7-diazaspiro(4.5)decan-6-one RefChem:546799 877-398-5 MFCD16249894

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.79
TPSA
32.34

LogP / Solubility

WLOGP
0.22
MLOGP
0.19
XLogP3
-0.3
Consensus LogP
0.04
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.93
Class (SILICOS-IT)
Very 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)
-3.59

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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