1-Methylpiperidine-4-carboxylic acid

HCID 2736939CAS 68947-43-3

Substructure search Find similar structures

Basic information

Standard SMILES: CN1CCC(C(=O)O)CC1
InChIKey: HCKNAJXCHMACDN-UHFFFAOYSA-N
Molecular formula: C7H13NO2
Average molar mass: 143.18 g/mol
Monoisotopic mass: 143.09462866

Names & identifiers

Preferred name: 1-Methylpiperidine-4-carboxylic acid
IUPAC: 1-methylpiperidine-4-carboxylic acid
English name: 1-METHYL-PIPERIDINE-4-CARBOXYLIC ACID
Molecular formula: C7H13NO2
Molecular weight: 143.18

Names & synonyms

1-methylpiperidine-4-carboxylic acid68947-43-3DTXSID50371717RefChem:232088DTXCID20322751691-793-8N-Methylisonipecotic acidN-METHYLPIPERIDINE-4-CARBOXYLIC ACIDMFCD066594731-methyl-4-piperidinecarboxylic acid1-Methyl-piperidine-4-carboxylic acid1-methylisonipecotic Acid

Show more names

4-Carboxy-1-methylpiperidineLasmiditan Impurity 45 Monomer1-METHYL-PIPERIDIN-4-CARBOXYLIC ACIDN-METHYL-4-PIPERIDINE CARBOXYLIC ACID1-methyl-Ppiperidine-4-carboxylic'acid1-methylpiperidine-4-carboxylic acid(SALTDATA: HCl)

4-PIPERIDINECARBOXYLIC ACID, 1-METHYL-1-Methylpiperidine-4-carboxylicAcidSCHEMBL46774orb3029309SCHEMBL2239761SCHEMBL3284802SCHEMBL8893527PDK0334

Database identifiers

CAS: 68947-43-3
PubChem CID: 2736939
DTXSID: DTXSID50371717
EC Number: 691-793-8

Properties

Computed structural properties

XLogP: -2
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 128

Physicochemical properties

Boiling point: 246.1 · 246.1±33.0 °C(Predicted)
Density: 1.103 · 1.103
refractive index: 1.488 · 1.488
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 3.16 · 3.16±0.20(Predicted)
color: Pale yellow
InChI: InChI=1S/C7H13NO2/c1-8-4-2-6(3-5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKey: HCKNAJXCHMACDN-UHFFFAOYSA-N
SMILES: N1(C)CCC(C(O)=O)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 271 · P271-P260-P280
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 29333990 · 29333990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.