[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol

• ChemBase ID: 145127
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C[C@H](c1ccccc1)N1C[C@H]1CO
• Canonical SMILES: OC[C@@H]1CN1[C@@H](c1ccccc1)C
• InChI: InChI=1S/C11H15NO/c1-9(12-7-11(12)8-13)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9-,11+,12?/m1/s1
• InChIKey: BMEHDCBKAUDFBH-BVAQLPTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
• Synonyms: (S)-1-[(R)-α-Methylbenzyl]-2-aziridinemethanol; [1-(1′(R)-α-methylbenzyl)-aziridine-2(S)-yl]-methanol; (S)-1-[(R)-α-Methylbenzyl]aziridine-2-methanol; (S)-1-[(R)-α-甲基苄基]-2-氮杂环丙甲醇; [1-(1′(R)-α-甲基苄基)-氮杂环丙烷-2(S)-基]-甲醇; (S)-1-[(R)-α-甲基苄基]氮杂环丙烷-2-甲醇

Database IDs

• CAS Number: 173143-73-2
• MDL Number: MFCD04039901
• PubChem SID: 162239337; 24880573
• PubChem CID: 7016434

CALCULATED PROPERTIES

• Acid pKa: 15.070828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8498786
• LogD (pH = 7.4): 1.5091412
• Log P: 1.5293577
• Molar Refractivity: 53.013 cm^3
• Polarizability: 20.96279 Å^3
• Polar Surface Area: 23.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-35 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Optical Rotation: [α]20/D +61°, c = 10% in methylene chloride

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): C11H15NO

DETAILS

Sigma Aldrich - 570532

Packaging
1 g in glass bottle