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CAS 1051369-21-1 1-(2-phenylethyl)piperidine-3-carboxylic acid hydrochloride molecular structure lightbox
CAS RN: 1051369-21-1

1-(2-phenylethyl)piperidine-3-carboxylic acid hydrochloride

  • Product code: SSC-006870
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1051369-21-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1051369-21-1 / 1-(2-phenylethyl)piperidine-3-carboxylic acid;hydrochloride

1-(2-phenylethyl)piperidine-3-carboxylic acid hydrochloride | MFCD07365348 | 1-(2-Phenylethyl)piperidine-3-carboxylic acidhydrochloride

Standard CAS: 1051369-21-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1051369-21-1
Multi CAS
Yes
Molecular Formula
C14H20ClNO2
Molecular Weight
269.770000
Exact Mass
269.118257
SMILES
C1CC(CN(C1)CCC2=CC=CC=C2)C(=O)O.Cl
InChI
InChI=1S/C14H19NO2.ClH/c16-14(17)13-7-4-9-15(11-13)10-8-12-5-2-1-3-6-12;/h1-3,5-6,13H,4,7-11H2,(H,16,17);1H
InChIKey
XKAKVBAGKSYUHS-UHFFFAOYSA-N
Synonyms
1-(2-phenylethyl)piperidine-3-carboxylic acid hydrochloride MFCD07365348 1-(2-Phenylethyl)piperidine-3-carboxylic acidhydrochloride 1-(2-phenylethyl)piperidine-3-carboxylic acid;hydrochloride HMS5173P12

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.19
TPSA
40.54

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.45
Consensus LogP
2.35
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.63

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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