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CAS 1013333-20-4 4-Piperidinecarbonitrile, 3-hydroxy-1-(phenylMethyl)-, (3R,4R)-rel- molecular structure lightbox
CAS RN: 1013333-20-4

4-Piperidinecarbonitrile, 3-hydroxy-1-(phenylMethyl)-, (3R,4R)-rel-

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Batchno.20250813 500mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1013333-20-4
  • Purity/Analytical Methods: >99.0%
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1013333-20-4 / 1-benzyl-3-hydroxypiperidine-4-carbonitrile

(3R,4R)-rel-1-Benzyl-3-hydroxypiperidine-4-carbonitrile | 4-Piperidinecarbonitrile, 3-hydroxy-1-(phenylmethyl)-, (3R,4R)-rel- | trans-1-benzyl-3-hydoxypiperidine-4-carbonitrile

Standard CAS: 1013333-20-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1013333-20-4
Multi CAS
Yes
Molecular Formula
C13H16N2O
Molecular Weight
216.280000
Exact Mass
216.126263
SMILES
C1CN(CC(C1C#N)O)CC2=CC=CC=C2
InChI
InChI=1S/C13H16N2O/c14-8-12-6-7-15(10-13(12)16)9-11-4-2-1-3-5-11/h1-5,12-13,16H,6-7,9-10H2
InChIKey
XZYDMOVDIBVPOL-UHFFFAOYSA-N
Synonyms
(3R,4R)-rel-1-Benzyl-3-hydroxypiperidine-4-carbonitrile 4-Piperidinecarbonitrile, 3-hydroxy-1-(phenylmethyl)-, (3R,4R)-rel- trans-1-benzyl-3-hydoxypiperidine-4-carbonitrile (3R,4R)-1-benzyl-3-hydroxypiperidine-4-carbonitrile rel-(3R,4R)-1-Benzyl-3-hydroxypiperidine-4-carbonitrile

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.45
TPSA
47.26

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.37
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
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)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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