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CAS 1198284-77-3 tert-Butyl 4-(5-broMo-1H-indazol-3-yl)piperidin-1-carboxylate molecular structure lightbox
CAS RN: 1198284-77-3

tert-Butyl 4-(5-broMo-1H-indazol-3-yl)piperidin-1-carboxylate

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Batchno.20250328 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1198284-77-3
  • Purity/Analytical Methods: >99.0%
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1198284-77-3 / tert-butyl 4-(5-bromo-2H-indazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-(5-bromo-1H-indazol-3-yl)piperidine-1-carboxylate | tert-butyl 4-(5-bromo-2H-indazol-3-yl)piperidine-1-carboxylate | C17H22BrN3O2

Standard CAS: 1198284-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1198284-77-3
Multi CAS
No
Molecular Formula
C17H22BrN3O2
Molecular Weight
380.300000
Exact Mass
379.089540
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C2=C3C=C(C=CC3=NN2)Br
InChI
InChI=1S/C17H22BrN3O2/c1-17(2,3)23-16(22)21-8-6-11(7-9-21)15-13-10-12(18)4-5-14(13)19-20-15/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
InChIKey
FWYHPNZDIXLONJ-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(5-bromo-1H-indazol-3-yl)piperidine-1-carboxylate tert-butyl 4-(5-bromo-2H-indazol-3-yl)piperidine-1-carboxylate C17H22BrN3O2 MFCD12912624 tert-Butyl 4-(5-broMo-1H-indazol-3-yl)piperidin-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
93.58
TPSA
58.22

LogP / Solubility

WLOGP
4.44
MLOGP
3.93
XLogP3
3.7
Consensus LogP
4.02
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

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

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