CAS RN: 1638768-87-2
2-(fluoromethyl)piperidine hydrochloride
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1638768-87-2
- Purity/Analytical Methods: >99.0%
1638768-87-2 / 2-(fluoromethyl)piperidine;hydrochloride
Basic Information
CAS
1638768-87-2
Multi CAS
No
Molecular Formula
C6H13ClFN
Molecular Weight
153.620000
Exact Mass
153.072055
SMILES
C1CCNC(C1)CF.Cl
InChI
InChI=1S/C6H12FN.ClH/c7-5-6-3-1-2-4-8-6;/h6,8H,1-5H2;1H
InChIKey
TZEPUTKZDWKKRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.86
TPSA
12.03
LogP / Solubility
WLOGP
1.52
MLOGP
1.33
XLogP3
1.52
Consensus LogP
1.46
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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