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CAS 1107015-34-8 tert-butyl 4-(hydroxy(o-tolyl)Methyl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1107015-34-8

tert-butyl 4-(hydroxy(o-tolyl)Methyl)piperidine-1-carboxylate

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Batchno.20250906 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1107015-34-8
  • Purity/Analytical Methods: >99.0%
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1107015-34-8 / tert-butyl 4-[hydroxy-(2-methylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-(hydroxy(o-tolyl)methyl)piperidine-1-carboxylate | tert-Butyl 4-(hydroxy(o-tolyl)methyl)-piperidine-1-carboxylate | tert-butyl 4-[hydroxy-(2-methylphenyl)methyl]piperidine-1-carboxylate

Standard CAS: 1107015-34-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1107015-34-8
Multi CAS
No
Molecular Formula
C18H27NO3
Molecular Weight
305.400000
Exact Mass
305.199094
SMILES
CC1=CC=CC=C1C(C2CCN(CC2)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C18H27NO3/c1-13-7-5-6-8-15(13)16(20)14-9-11-19(12-10-14)17(21)22-18(2,3)4/h5-8,14,16,20H,9-12H2,1-4H3
InChIKey
GOXPNHIQWSDRCN-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(hydroxy(o-tolyl)methyl)piperidine-1-carboxylate tert-Butyl 4-(hydroxy(o-tolyl)methyl)-piperidine-1-carboxylate tert-butyl 4-[hydroxy-(2-methylphenyl)methyl]piperidine-1-carboxylate MFCD26940352 EN300-205783

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.67
TPSA
49.77

LogP / Solubility

WLOGP
3.68
MLOGP
3.25
XLogP3
3.1
Consensus LogP
3.34
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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