CAS RN: 1207852-56-9
benzyl 3-aMino-4,4-difluoropiperidine-1-carboxylate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1207852-56-9
- Purity/Analytical Methods: >99.0%
1207852-56-9 / benzyl 3-amino-4,4-difluoropiperidine-1-carboxylate
benzyl 3-amino-4,4-difluoropiperidine-1-carboxylate | MFCD18632710 | PKYOJRHHBIKEJM-UHFFFAOYSA-N
Basic Information
CAS
1207852-56-9
Multi CAS
No
Molecular Formula
C13H16F2N2O2
Molecular Weight
270.270000
Exact Mass
270.117984
SMILES
C1CN(CC(C1(F)F)N)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H16F2N2O2/c14-13(15)6-7-17(8-11(13)16)12(18)19-9-10-4-2-1-3-5-10/h1-5,11H,6-9,16H2
InChIKey
PKYOJRHHBIKEJM-UHFFFAOYSA-N
Synonyms
benzyl 3-amino-4,4-difluoropiperidine-1-carboxylate
MFCD18632710
PKYOJRHHBIKEJM-UHFFFAOYSA-N
SCHEMBL376057
benzyl 3-amino-4,4-difluoro-piperidine-1-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.74
TPSA
55.56
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
1.5
Consensus LogP
1.75
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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