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CAS 1021910-71-3 Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 6-amino-4,5,6,7-tetrahydro-7-hydroxy- (hydrochloride) molecular structure lightbox
CAS RN: 1021910-71-3

Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 6-amino-4,5,6,7-tetrahydro-7-hydroxy- (hydrochloride)

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Batchno.20260208 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1021910-71-3
  • Purity/Analytical Methods: >99.0%
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1021910-71-3 / 10-amino-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride

7-Amino-6-hydroxy-6,7,8,9-tetrahydro-2,9a-diazabenzo[cd]azulen-1(2H)-one hydrochloride | Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 6-amino-4,5,6,7-tetrahydro-7-hydroxy- (hydrochloride) | 10-amino-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride

Standard CAS: 1021910-71-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1021910-71-3
Multi CAS
Yes
Molecular Formula
C11H14ClN3O2
Molecular Weight
255.700000
Exact Mass
255.077454
SMILES
C1CN2C3=C(C=CC=C3NC2=O)C(C1N)O.Cl
InChI
InChI=1S/C11H13N3O2.ClH/c12-7-4-5-14-9-6(10(7)15)2-1-3-8(9)13-11(14)16;/h1-3,7,10,15H,4-5,12H2,(H,13,16);1H
InChIKey
BUWHTDOMEWTYMU-UHFFFAOYSA-N
Synonyms
7-Amino-6-hydroxy-6,7,8,9-tetrahydro-2,9a-diazabenzo[cd]azulen-1(2H)-one hydrochloride Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 6-amino-4,5,6,7-tetrahydro-7-hydroxy- (hydrochloride) 10-amino-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride SCHEMBL10830888 (6R,7R)-7-amino-6-hydroxy-6,7,8,9-tetrahydro-2,9a-diazabenzo[cd]azulen-1(2H)-one hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
H-bond acceptors
4
H-bond donors
3
Molar refractivity
67.36
TPSA
84.04

LogP / Solubility

WLOGP
0.52
MLOGP
0.46
XLogP3
0.52
Consensus LogP
0.5
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91

Drug-likeness / Medicinal Chemistry

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

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