1-(6-chloropyridin-2-yl)piperidin-4-amine hydrochloride

• ChemBase ID: 155777
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: c1cc(nc(c1)Cl)N1CCC(CC1)N.Cl
• Canonical SMILES: NC1CCN(CC1)c1cccc(n1)Cl.Cl
• InChI: InChI=1S/C10H14ClN3.ClH/c11-9-2-1-3-10(13-9)14-6-4-8(12)5-7-14;/h1-3,8H,4-7,12H2;1H
• InChIKey: FUMINTAAUJUVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-2-yl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(6-chloropyridin-2-yl)piperidin-4-amine hydrochloride
• Synonyms: 4-amino-1-(6-chloro-2-pyridyl)-piperidine hydrochloride; SR 57227A

Database IDs

• CAS Number: 77145-61-0
• MDL Number: MFCD01756430
• PubChem SID: 24278109; 162249915
• PubChem CID: 131746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5264397
• LogD (pH = 7.4): -0.9917789
• Log P: 1.4934745
• Molar Refractivity: 59.8911 cm^3
• Polarizability: 22.504862 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble9 mg/mL
• Apperance: white solid

Safety Information

• RTECS: TM3465250
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Gene Information: human ... HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242)

Product Information

• Empirical Formula (Hill Notation): C10H14ClN3 · HCl

DETAILS

Sigma Aldrich - S1688

Biochem/physiol Actions
Potent and selective 5-HT3 serotonin receptor agonist.