CAS RN: 1187930-07-9
4-Amino-1-pyridin-3-yl-butan-1-one dihydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260521 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1187930-07-9
- Purity/Analytical Methods: >99.0%
1187930-07-9 / 4-amino-1-pyridin-3-ylbutan-1-one;dihydrochloride
4-AMINO-1-PYRIDIN-3-YL-BUTAN-1-ONE DIHYDROCHLORIDE | 4-Amino-1-(pyridin-3-yl)butan-1-one dihydrochloride | MFCD03425485
Basic Information
CAS
1187930-07-9
Multi CAS
No
Molecular Formula
C9H14Cl2N2O
Molecular Weight
237.120000
Exact Mass
236.048319
SMILES
C1=CC(=CN=C1)C(=O)CCCN.Cl.Cl
InChI
InChI=1S/C9H12N2O.2ClH/c10-5-1-4-9(12)8-3-2-6-11-7-8;;/h2-3,6-7H,1,4-5,10H2;2*1H
InChIKey
NIGIIOXUSYLDIQ-UHFFFAOYSA-N
Synonyms
4-AMINO-1-PYRIDIN-3-YL-BUTAN-1-ONE DIHYDROCHLORIDE
4-Amino-1-(pyridin-3-yl)butan-1-one dihydrochloride
MFCD03425485
4-Amino-1-(3-pyridinyl)-1-butanone Dihydrochloride
4-amino-1-pyridin-3-ylbutan-1-one;dihydrochloride
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.35
TPSA
55.98
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
1.85
Consensus LogP
1.78
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly 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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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