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CAS 955406-13-0 Carbamic acid, N-(4,5,6,7-tetrahydro-2H-indazol-5-yl)-, 1,1-dimethylethyl ester, (-)- molecular structure lightbox
CAS RN: 955406-13-0

Carbamic acid, N-(4,5,6,7-tetrahydro-2H-indazol-5-yl)-, 1,1-dimethylethyl ester, (-)-

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  • Product code: starshine_CAS955406-13-0
  • Purity/Analytical Methods: >99.0%
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955406-13-0 / tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)carbamate

Standard CAS: 955406-13-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
955406-13-0
Multi CAS
Yes
Molecular Formula
C12H19N3O2
Molecular Weight
237.300000
Exact Mass
237.147727
InChI
InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-9-4-5-10-8(6-9)7-13-15-10/h7,9H,4-6H2,1-3H3,(H,13,15)(H,14,16)
InChIKey
PMIXNXQUMXCCIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.77
TPSA
67.01

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.7
Consensus LogP
1.69
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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