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CAS 1135282-77-7 tert-Butyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate molecular structure lightbox
CAS RN: 1135282-77-7

tert-Butyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260629 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1135282-77-7
  • Purity/Analytical Methods: >99.0%
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1135282-77-7 / tert-butyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

tert-butyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate | MFCD12025827 | tert-butyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

Standard CAS: 1135282-77-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1135282-77-7
Multi CAS
No
Molecular Formula
C13H21N3O3
Molecular Weight
267.320000
Exact Mass
267.158292
SMILES
CC(C)(C)OC(=O)N1CCCN2C(=CC(=N2)CO)C1
InChI
InChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)15-5-4-6-16-11(8-15)7-10(9-17)14-16/h7,17H,4-6,8-9H2,1-3H3
InChIKey
AXNMURBYQCJANJ-UHFFFAOYSA-N
Synonyms
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate MFCD12025827 tert-butyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate tert-butyl 2-(hydroxymethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate tert-butyl 7,8-dihydro-2-(hydroxymethyl)-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.41
TPSA
67.59

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
0.2
Consensus LogP
1.02
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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