tert-butyl N-[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]carbamate

• ChemBase ID: 142158
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C=Cc2ccccc2[C@H]1O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1C=Cc2c([C@H]1O)cccc2
• InChI: InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-12-9-8-10-6-4-5-7-11(10)13(12)17/h4-9,12-13,17H,1-3H3,(H,16,18)/t12-,13-/m1/s1
• InChIKey: KYJBOYBBQNSQCN-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]carbamate
• Synonyms: (1R,2R)-trans-2-(Boc-amino)-1,2-dihydro-1-naphthol; (1R,2R)-反式-2-(Boc-氨基)-1,2-二氢-1-萘酚

Database IDs

• CAS Number: 904316-32-1
• MDL Number: MFCD14636539
• PubChem SID: 162236388
• PubChem CID: 71310716

CALCULATED PROPERTIES

• Acid pKa: 13.497591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3816867
• LogD (pH = 7.4): 2.3816864
• Log P: 2.3816867
• Molar Refractivity: 73.9103 cm^3
• Polarizability: 28.51806 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0%; ≥96.0% (HPLC)
• Optical Purity: enantiomeric excess: ≥97.0%
• Empirical Formula (Hill Notation): C15H19NO3

DETAILS

Sigma Aldrich - 713880

Packaging
250 mg in glass bottle