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CAS 1187173-13-2 4-PIPERIDIN-3-YL-BENZOIC ACID METHYL ESTER HCL molecular structure lightbox
CAS RN: 1187173-13-2

4-PIPERIDIN-3-YL-BENZOIC ACID METHYL ESTER HCL

  • Product code: SSC-018643
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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 1187173-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1187173-13-2 / methyl 4-piperidin-3-ylbenzoate;hydrochloride

Methyl 4-(Piperidin-3-yl)Benzoate Hydrochloride | MFCD02179144 | methyl 4-piperidin-3-ylbenzoate;hydrochloride

Standard CAS: 1187173-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187173-13-2
Multi CAS
No
Molecular Formula
C13H18ClNO2
Molecular Weight
255.740000
Exact Mass
255.102607
SMILES
COC(=O)C1=CC=C(C=C1)C2CCCNC2.Cl
InChI
InChI=1S/C13H17NO2.ClH/c1-16-13(15)11-6-4-10(5-7-11)12-3-2-8-14-9-12;/h4-7,12,14H,2-3,8-9H2,1H3;1H
InChIKey
SMSHBDLHVMFUOO-UHFFFAOYSA-N
Synonyms
Methyl 4-(Piperidin-3-yl)Benzoate Hydrochloride MFCD02179144 methyl 4-piperidin-3-ylbenzoate;hydrochloride SCHEMBL31401083 SB43721

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.87
TPSA
38.33

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2.36
Consensus LogP
2.27
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.6

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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