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CAS 1158767-01-1 (4,5,6,7-Tetrahydro-1H-indazol-5-yl)-carbaMic acid tert-butyl ester molecular structure lightbox
CAS RN: 1158767-01-1

(4,5,6,7-Tetrahydro-1H-indazol-5-yl)-carbaMic acid tert-butyl ester

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250912 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260411 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250916 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260309 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1158767-01-1
  • Purity/Analytical Methods: >99.0%
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1158767-01-1 / tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)carbamate

(4,5,6,7-Tetrahydro-1H-indazol-5-yl)-carbamic acid tert-butyl ester | tert-Butyl (4,5,6,7-tetrahydro-1H-indazol-5-yl)carbamate | tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)carbamate

Standard CAS: 1158767-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1158767-01-1
Multi CAS
No
Molecular Formula
C12H19N3O2
Molecular Weight
237.300000
Exact Mass
237.147727
SMILES
CC(C)(C)OC(=O)NC1CCC2=C(C1)C=NN2
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
Synonyms
(4,5,6,7-Tetrahydro-1H-indazol-5-yl)-carbamic acid tert-butyl ester tert-Butyl (4,5,6,7-tetrahydro-1H-indazol-5-yl)carbamate tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)carbamate (4,5,6,7-Tetrahydro-2H-indazol-5-yl)-carbamic acid tert-butyl ester MFCD28044185

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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