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CAS 1172814-19-5 1,9-Diazaspiro[5.5]undec-3-en-2-one hydrochloride molecular structure lightbox
CAS RN: 1172814-19-5

1,9-Diazaspiro[5.5]undec-3-en-2-one hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251225 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1172814-19-5
  • Purity/Analytical Methods: >99.0%
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1172814-19-5 / 1,9-diazaspiro[5.5]undec-3-en-2-one;hydrochloride

1,9-Diazaspiro[5.5]undec-3-en-2-one hydrochloride | 1,9-Diazaspiro(5.5)undec-3-en-2-one hydrochloride | RefChem:417938

Standard CAS: 1172814-19-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1172814-19-5
Multi CAS
No
Molecular Formula
C9H15ClN2O
Molecular Weight
202.680000
Exact Mass
202.087291
SMILES
C1CNCCC12CC=CC(=O)N2.Cl
InChI
InChI=1S/C9H14N2O.ClH/c12-8-2-1-3-9(11-8)4-6-10-7-5-9;/h1-2,10H,3-7H2,(H,11,12);1H
InChIKey
QQQPBSKNPJHCOD-UHFFFAOYSA-N
Synonyms
1,9-Diazaspiro[5.5]undec-3-en-2-one hydrochloride 1,9-Diazaspiro(5.5)undec-3-en-2-one hydrochloride RefChem:417938 948-425-9 1,9-diazaspiro[5.5]undec-3-en-2-one;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.98
TPSA
41.13

LogP / Solubility

WLOGP
0.61
MLOGP
0.53
XLogP3
0.61
Consensus LogP
0.58
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-3.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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