3-(azepan-1-yl)propan-1-amine

• ChemBase ID: 16655
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N1(CCCN)CCCCCC1
• Canonical SMILES: NCCCN1CCCCCC1
• InChI: InChI=1S/C9H20N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-10H2
• InChIKey: FXTRRLIESPAUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(azepan-1-yl)propan-1-amine
• Synonyms: 1-(3-AMINOPROPYL)AZACYCLOHEPTANE; (3-azepan-1-ylpropyl)amine; 3-(1-Azepanyl)-1-propanamine; (3-azepan-1-ylpropyl)amine dihydrocloride; 3-azepan-1-ylpropan-1-amine

Database IDs

• CAS Number: 3437-33-0
• MDL Number: MFCD00020990
• PubChem SID: 160979962
• PubChem CID: 2764395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.1739635
• LogD (pH = 7.4): -3.1724262
• Log P: 0.7480802
• Molar Refractivity: 49.5463 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

• Melting Point: 196 - 199°C
• Boiling Point: 70 - 72 °C @ 0.5mm Hg
• Partition Coefficient: 1.109
• Hydrophobicity(logP): 1.672

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Salt Data: 2 HCl

DETAILS

MP Biomedicals - 05211135

MP Biomedicals Rare Chemical collection