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

• ChemBase ID: 145126
• 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-DFWSTUSTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 173034-70-3
• MDL Number: MFCD04039903
• PubChem SID: 162239336; 24880576
• PubChem CID: 7016436

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: 51-56 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Optical Purity: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C11H15NO

DETAILS

Sigma Aldrich - 570567

Packaging
1 g in glass bottle