CAS RN: 115819-92-6

2-Piperidinecarboxylicacid,1-hydroxy-(9CI)

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  • Product code: starshine_CAS115819-92-6
  • Purity/Analytical Methods: >99.0%
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115819-92-6 / 1-hydroxypiperidine-2-carboxylic acid

N-hydroxypipecolic acid | CHEBI:141463 | RefChem:163558

Standard CAS: 115819-92-6 Multi CAS: No

Basic Information

CAS
115819-92-6
Multi CAS
No
Molecular Formula
C6H11NO3
Molecular Weight
145.160000
Exact Mass
145.073893
SMILES
C1CCN(C(C1)C(=O)O)O
InChI
InChI=1S/C6H11NO3/c8-6(9)5-3-1-2-4-7(5)10/h5,10H,1-4H2,(H,8,9)
InChIKey
SEWARTPIJFHCRP-UHFFFAOYSA-N
Synonyms
N-hydroxypipecolic acid CHEBI:141463 RefChem:163558 1-hydroxypiperidine-2-carboxylic acid 1-hydroxy-2-piperidinecarboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
33.77
TPSA
60.77

LogP / Solubility

WLOGP
0.31
MLOGP
0.27
XLogP3
-1.5
Consensus LogP
-0.31
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-3.38

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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