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CAS 1184689-45-9 1-Benzyl-2-piperidineacetic Acid molecular structure lightbox
CAS RN: 1184689-45-9

1-Benzyl-2-piperidineacetic Acid

  • Product code: SSC-018235
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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: 5g
  • 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 1184689-45-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1184689-45-9 / 2-(1-benzylpiperidin-2-yl)acetic acid

1-Benzyl-2-piperidineacetic Acid | 2-(1-Benzylpiperidin-2-yl)acetic acid | MFCD12869983

Standard CAS: 1184689-45-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1184689-45-9
Multi CAS
Yes
Molecular Formula
C14H19NO2
Molecular Weight
233.310000
Exact Mass
233.141579
SMILES
C1CCN(C(C1)CC(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C14H19NO2/c16-14(17)10-13-8-4-5-9-15(13)11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,17)
InChIKey
SHEKRTHWDKJFTP-UHFFFAOYSA-N
Synonyms
1-Benzyl-2-piperidineacetic Acid 2-(1-Benzylpiperidin-2-yl)acetic acid MFCD12869983 SCHEMBL15481709 AC3114

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.74
TPSA
40.54

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
-0.1
Consensus LogP
1.55
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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