benzyl N-[(2S)-1-hydroxypropan-2-yl]carbamate

• ChemBase ID: 144746
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C[C@@H](CO)NC(=O)OCc1ccccc1
• Canonical SMILES: OC[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C11H15NO3/c1-9(7-13)12-11(14)15-8-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,12,14)/t9-/m0/s1
• InChIKey: AFPHMHSLDRPUSM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
• Synonyms: (S)-(2-Hydroxy-1-methylethyl)carbamic acid benzyl ester; N-Z-L-Alaninol; Z-Ala-ol; N-Benzyloxycarbonyl-L-alaninol; (S)-Benzyl (1-hydroxypropan-2-yl)carbamate; (S)-(2-羟基-1-甲基乙基)氨基甲酸苄酯; N-苄氧基羰基-L-丙氨醇

Database IDs

• CAS Number: 66674-16-6
• MDL Number: MFCD00672530
• PubChem SID: 24878671; 162238958
• PubChem CID: 10262499

CALCULATED PROPERTIES

• Acid pKa: 14.314873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.263625
• LogD (pH = 7.4): 1.2636249
• Log P: 1.263625
• Molar Refractivity: 56.3099 cm^3
• Polarizability: 22.061943 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84 °C(lit.)
• Optical Rotation: [α]20/D -8.0, c = 2% in ethanol

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: C6H5CH2O2CNHCH(CH3)CH2OH

DETAILS

Sigma Aldrich - 543217

Packaging
5 g in glass bottle