(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate

• ChemBase ID: 145036
• Molecular Formular: C21H31NO2
• Molecular Mass: 329.47634
• Monoisotopic Mass: 329.23547924
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]1CN1[C@H](C)c1ccccc1)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]1CN1[C@@H](c1ccccc1)C)C(C)C
• InChI: InChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19+,20-,22?/m1/s1
• InChIKey: BLLGOPLLCDRJQD-OOYAWMOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
• IUPAC Traditional name: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
• Synonyms: 1-(1′(R)-α-Methylbenzyl)-aziridine-2(S)-carboxylic acid (-)-menthol ester; (-)-Menthyl (S)-1-[(R)-α-methylbenzyl]aziridine-2-carboxylate; 1-(1′(R)-α-甲基苄基)-氮杂环丙烷-2(S)-羧酸 (-)-薄荷醇酯; (-)-薄荷基 (S)-1-[(R)-α-甲基苄基]氮杂环丙烷-2-羧酸酯

Database IDs

• CAS Number: 397849-97-7
• MDL Number: MFCD04039899
• PubChem SID: 162239246; 24880571
• PubChem CID: 9429714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1751595
• LogD (pH = 7.4): 5.1783357
• Log P: 5.1783767
• Molar Refractivity: 96.8335 cm^3
• Polarizability: 38.79792 Å^3
• Polar Surface Area: 29.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 68-72 °C(lit.)
• Optical Rotation: [α]20/D -70°, c = 1 in 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: 98%
• Optical Purity: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C21H31NO2

DETAILS

Sigma Aldrich - 570516

Packaging
5, 25 g in glass bottle