1-benzylpyrrolidin-3-amine

• ChemBase ID: 87501
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(CCC(C1)N)Cc1ccccc1
• Canonical SMILES: NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C11H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2
• InChIKey: HBVNLKQGRZPGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidin-3-amine
• IUPAC Traditional name: 1-benzylpyrrolidin-3-amine
• Synonyms: 1-Benzylpyrrolidin-3-amine; 3-Amino-1-benzylpyrrolidine; 1-benzylpyrrolidin-3-amine; 1-Benzyl-3-pyrrolidinamine; 1-Benzyl-3-aminopyrrolidine; 1-苄基-3-吡咯烷胺; 1-苄基-3-氨基吡咯烷

Database IDs

• CAS Number: 112245-13-3; 18471-40-4
• MDL Number: MFCD00059036
• PubChem SID: 162074541; 24885303
• PubChem CID: 2756613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4146807
• LogD (pH = 7.4): -1.3265069
• Log P: 1.0658606
• Molar Refractivity: 55.1171 cm^3
• Polarizability: 21.906347 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Density: 1.024; 1.024 g/mL at 25 °C
• Refractive Index: n20/D 1.5477
• Hydrophobicity(logP): 1.433

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810
• 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2

DETAILS

Sigma Aldrich - 675814

Packaging
5 g in glass bottle