(2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxamide

• ChemBase ID: 145128
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C[C@H](c1ccccc1)N1C[C@H]1C(=O)N
• Canonical SMILES: C[C@H](c1ccccc1)N1C[C@H]1C(=O)N
• InChI: InChI=1S/C11H14N2O/c1-8(9-5-3-2-4-6-9)13-7-10(13)11(12)14/h2-6,8,10H,7H2,1H3,(H2,12,14)/t8-,10+,13?/m1/s1
• InChIKey: PUPRTGJZBLTWDQ-KMDCHFIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxamide
• Synonyms: (2S)-1-[(1R)-1-Phenylethyl]aziridine-2-carboxamide; 1-(1′(R)-α-methylbenzyl)-aziridine-2(S)-carboxamide; (S)-1-[(R)-α-Methylbenzyl)aziridine-2-carboxamide; (2S)-1-[(1R)-1-苯乙基]氮杂环丙烷-2-甲酰胺; 1-(1′(R)-α-甲基苄基)-氮杂环丙烷-2(S)-甲酰胺; (S)-1-[(R)-α-甲基苄基)氮杂环丙烷-2-甲酰胺

Database IDs

• CAS Number: 75985-51-2
• MDL Number: MFCD04039900
• PubChem SID: 24880572; 162239338
• PubChem CID: 7016432

CALCULATED PROPERTIES

• Acid pKa: 16.221262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0089287
• LogD (pH = 7.4): 1.0422479
• Log P: 1.0426897
• Molar Refractivity: 54.7026 cm^3
• Polarizability: 21.539145 Å^3
• Polar Surface Area: 46.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105 °C(lit.)
• Optical Rotation: [α]20/D -43°, c = 1 in methanol

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: 98%
• Optical Purity: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C11H14N2O

DETAILS

Sigma Aldrich - 570524

Packaging
5 g in glass bottle