CAS RN: 100613-97-6
4-(bromomethyl)-1-methylpiperidine(SALTDATA: HBr)
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS100613-97-6
- Purity/Analytical Methods: >99.0%
100613-97-6 / 4-(bromomethyl)-1-methylpiperidine
4-(Bromomethyl)-1-methylpiperidine | 4-Bromomethyl-1-methyl-piperidine | 4-(bromomethyl)-1-methyl-piperidine
Basic Information
CAS
100613-97-6
Multi CAS
Yes
Molecular Formula
C7H14BrN
Molecular Weight
192.100000
Exact Mass
191.030960
SMILES
CN1CCC(CC1)CBr
InChI
InChI=1S/C7H14BrN/c1-9-4-2-7(6-8)3-5-9/h7H,2-6H2,1H3
InChIKey
NLKNLIQTGLPTHN-UHFFFAOYSA-N
Synonyms
4-(Bromomethyl)-1-methylpiperidine
4-Bromomethyl-1-methyl-piperidine
4-(bromomethyl)-1-methyl-piperidine
4-(bromomethyl)-1-methylpiperidine(SALTDATA: HBr)
piperidine, 4-(bromomethyl)-1-methyl-, hydrobromide
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.02
TPSA
3.24
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
1.8
Consensus LogP
1.68
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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