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CAS 118576-99-1 2-(o-tolyl)piperidine molecular structure lightbox
CAS RN: 118576-99-1

2-(o-tolyl)piperidine

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Batchno.20251206 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS118576-99-1
  • Purity/Analytical Methods: >99.0%
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118576-99-1 / 2-(2-methylphenyl)piperidine

2-(2-methylphenyl)piperidine | RefChem:454222 | 853-791-7

Standard CAS: 118576-99-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118576-99-1
Multi CAS
Yes
Molecular Formula
C12H17N
Molecular Weight
175.270000
Exact Mass
175.136100
SMILES
CC1=CC=CC=C1C2CCCCN2
InChI
InChI=1S/C12H17N/c1-10-6-2-3-7-11(10)12-8-4-5-9-13-12/h2-3,6-7,12-13H,4-5,8-9H2,1H3
InChIKey
QLDMVIFAIGYZPR-UHFFFAOYSA-N
Synonyms
2-(2-methylphenyl)piperidine RefChem:454222 853-791-7 2-(O-TOLYL)PIPERIDINE MFCD02663599

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.77
TPSA
12.03

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
2.5
Consensus LogP
2.59
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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