1-(3,4-dihydronaphthalen-2-yl)pyrrolidine

• ChemBase ID: 147539
• Molecular Formular: C14H17N
• Molecular Mass: 199.29148
• Monoisotopic Mass: 199.13609955
• SMILES: c1ccc2c(c1)CCC(=C2)N1CCCC1
• Canonical SMILES: C1CCN(C1)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C14H17N/c1-2-6-13-11-14(8-7-12(13)5-1)15-9-3-4-10-15/h1-2,5-6,11H,3-4,7-10H2
• InChIKey: YWYAUYAEQBYZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydronaphthalen-2-yl)pyrrolidine
• IUPAC Traditional name: 1-(3,4-dihydronaphthalen-2-yl)pyrrolidine
• Synonyms: 1-(3,4-Dihydro-2-naphthyl)pyrrolidine; 1-(3,4-二氢-2-萘基)吡咯烷

Database IDs

• CAS Number: 21403-95-2
• EC Number: 244-371-9
• MDL Number: MFCD00001674
• PubChem SID: 162241727; 24849792
• PubChem CID: 88889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.31092054
• LogD (pH = 7.4): 1.2692468
• Log P: 2.9037688
• Molar Refractivity: 65.9709 cm^3
• Polarizability: 24.541119 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H17N

DETAILS

Sigma Aldrich - 159107

Packaging
1, 10 g in glass bottle