N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide

• ChemBase ID: 147215
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: CC(=O)N[C@@H]1CCN(C1)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O/c1-11(16)14-13-7-8-15(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,14,16)/t13-/m1/s1
• InChIKey: CMSWETNAAPYFSH-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
• Synonyms: (R)-(+)-1-Benzyl-3-acetylaminopyrrolidine; (R)-(+)-1-苄基-3-乙酰胺基吡咯烷

Database IDs

• CAS Number: 114636-33-8
• MDL Number: MFCD04974061
• PubChem SID: 24878170; 162241406
• PubChem CID: 14116971

CALCULATED PROPERTIES

• Acid pKa: 15.984328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9039873
• LogD (pH = 7.4): -0.13861959
• Log P: 0.8847073
• Molar Refractivity: 64.5609 cm^3
• Polarizability: 25.2276 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 307-308 °C/760 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.139 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5470(lit.)
• Optical Rotation: [α]20/D +24 in 1% chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H18N2O

DETAILS

Sigma Aldrich - 536628

Packaging
1 g in glass bottle