CAS RN: 1187386-04-4
1-(5-Bromo-6-methylpyridin-2-yl)piperazine, HCl
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1187386-04-4
- Purity/Analytical Methods: >99.0%
1187386-04-4 / 1-(5-bromo-6-methyl-2-pyridinyl)piperazine;hydrochloride
1-(5-Bromo-6-methylpyridin-2-yl)piperazine hydrochloride | MFCD12913993 | 3-Bromo-6-piperazinopicoline, HCl
Basic Information
CAS
1187386-04-4
Multi CAS
No
Molecular Formula
C10H15BrClN3
Molecular Weight
292.600000
Exact Mass
291.013790
SMILES
CC1=C(C=CC(=N1)N2CCNCC2)Br.Cl
InChI
InChI=1S/C10H14BrN3.ClH/c1-8-9(11)2-3-10(13-8)14-6-4-12-5-7-14;/h2-3,12H,4-7H2,1H3;1H
InChIKey
YDTHXIFPWDWGQJ-UHFFFAOYSA-N
Synonyms
1-(5-Bromo-6-methylpyridin-2-yl)piperazine hydrochloride
MFCD12913993
3-Bromo-6-piperazinopicoline, HCl
1-(5-Bromo-6-methylpyridin-2-yl)piperazine, HCl
3-Bromo-6-piperazinopicoline HCl
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69
TPSA
28.16
LogP / Solubility
WLOGP
1.98
MLOGP
1.76
XLogP3
1.98
Consensus LogP
1.91
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1
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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