tert-butyl N-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]carbamate

• ChemBase ID: 138035
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: C[C@H]([C@@H](c1cccc(c1)O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]([C@@H](c1cccc(c1)O)O)C
• InChI: InChI=1S/C14H21NO4/c1-9(15-13(18)19-14(2,3)4)12(17)10-6-5-7-11(16)8-10/h5-9,12,16-17H,1-4H3,(H,15,18)/t9-,12+/m1/s1
• InChIKey: FPHQSOHXOSHSDJ-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]carbamate
• Synonyms: N-(tert-Butoxycarbonyl)metaraminol; tert-Butyl [R-(R*,S*)]-N-[2-hydroxy-2-(3-hydroxyphenyl)-1-methylethyl]carbamate; N-(叔丁氧羰基)间羟胺; [R-(R*,S*)]-N-[2-羟基-2-(3-羟基苯基)-1-甲基乙基]氨基甲酸叔丁酯

Database IDs

• CAS Number: 112113-57-2
• MDL Number: MFCD00191882
• PubChem SID: 162232294
• PubChem CID: 15816264

CALCULATED PROPERTIES

• Acid pKa: 9.360778
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.073727
• LogD (pH = 7.4): 2.069087
• Log P: 2.0737865
• Molar Refractivity: 71.7666 cm^3
• Polarizability: 28.198032 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-65 °C(lit.)
• Flash Point: 195.8 °F; 91 °C
• Optical Rotation: [α]20/D -40°, c = 1 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%
• Linear Formula: HOC6H4CH(OH)CH(CH3)NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 404292

Other Notes
Contains tert-butyl methyl ether of crystallization