[email protected]
CAS 1094638-78-4 4-([4-(Hydroxymethyl)piperidin-1-yl]methyl)benzoic acid molecular structure lightbox
CAS RN: 1094638-78-4

4-([4-(Hydroxymethyl)piperidin-1-yl]methyl)benzoic acid

Product Availability

Choose a grade to view its available package options.

3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250130 100mg Out of stock Inquiry
Batchno.20251105 250mg Out of stock Inquiry
Batchno.20250402 50mg Out of stock Inquiry
  • Product code: starshine_CAS1094638-78-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1094638-78-4 / 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid

4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid | 4-([4-(hydroxymethyl)piperidin-1-yl]methyl)benzoic acid | 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid

Standard CAS: 1094638-78-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1094638-78-4
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
SMILES
C1CN(CCC1CO)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H19NO3/c16-10-12-5-7-15(8-6-12)9-11-1-3-13(4-2-11)14(17)18/h1-4,12,16H,5-10H2,(H,17,18)
InChIKey
JTDPUECZOFOMOS-UHFFFAOYSA-N
Synonyms
4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid 4-([4-(hydroxymethyl)piperidin-1-yl]methyl)benzoic acid 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid 4-((4-(hydroxymethyl)piperidin-1-yl)methyl)benzoic acid RefChem:509305

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.49
TPSA
60.77

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
-0.9
Consensus LogP
0.7
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us