3-(2-methylpiperidin-1-yl)propan-1-amine

• ChemBase ID: 145487
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: CC1CCCCN1CCCN
• Canonical SMILES: NCCCN1CCCCC1C
• InChI: InChI=1S/C9H20N2/c1-9-5-2-3-7-11(9)8-4-6-10/h9H,2-8,10H2,1H3
• InChIKey: YYAYTNPNFKPFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpiperidin-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(2-methylpiperidin-1-yl)propan-1-amine
• Synonyms: 1-(3-Aminopropyl)-2-methylhexahydropyridine; 2-Methyl-1-piperidinepropanamine; N-(3-Aminopropyl)-2-pipecoline; N-(3-氨丙基)-2-甲基哌啶

Database IDs

• CAS Number: 25560-00-3
• EC Number: 247-102-3
• MDL Number: MFCD00006517
• PubChem SID: 24851203; 162239692
• PubChem CID: 520211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.130266
• LogD (pH = 7.4): -3.0847516
• Log P: 0.7200866
• Molar Refractivity: 49.3641 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-97 °C/15 mmHg(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 0.889 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4765(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H20N2

DETAILS

Sigma Aldrich - 186112

Packaging
5 g in glass bottle
Application
Reactant for synthesis of: Photostable near-infrared cyanine dyes1 Quinazolindione derivatives as 5-HT3A receptor antagonists2 Melanocortin-4 receptor antagonists3 Brain penetrant aminoalkyl benzoimidazoles4 Selective nitric oxide formation inhibitors5