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CAS 1160245-61-3 spiro[1,3-dioxolane-2,5′-1,4,6,7-tetrahydroindazole] molecular structure lightbox
CAS RN: 1160245-61-3

spiro[1,3-dioxolane-2,5′-1,4,6,7-tetrahydroindazole]

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  • Product code: starshine_CAS1160245-61-3
  • Purity/Analytical Methods: >99.0%
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1160245-61-3 / spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole]

2',4',6',7'-tetrahydrospiro[1,3-dioxolane-2,5'-indazole] | 2',4',6',7'-tetrahydrospiro(1,3-dioxolane-2,5'-indazole) | RefChem:439401

Standard CAS: 1160245-61-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1160245-61-3
Multi CAS
Yes
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
SMILES
C1CC2(CC3=C1NN=C3)OCCO2
InChI
InChI=1S/C9H12N2O2/c1-2-9(12-3-4-13-9)5-7-6-10-11-8(1)7/h6H,1-5H2,(H,10,11)
InChIKey
OYRFOTULFRTQGH-UHFFFAOYSA-N
Synonyms
2',4',6',7'-tetrahydrospiro[1,3-dioxolane-2,5'-indazole] 2',4',6',7'-tetrahydrospiro(1,3-dioxolane-2,5'-indazole) RefChem:439401 826-527-3 1',4',6',7'-tetrahydrospiro[[1,3]dioxolane-2,5'-indazole]

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.67
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.25
TPSA
47.14

LogP / Solubility

WLOGP
0.64
MLOGP
0.56
XLogP3
0.4
Consensus LogP
0.53
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
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)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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