tert-butyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

• ChemBase ID: 143019
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCc2ccccc2[C@H]1O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCc2c([C@H]1O)cccc2
• InChI: InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-12-9-8-10-6-4-5-7-11(10)13(12)17/h4-7,12-13,17H,8-9H2,1-3H3,(H,16,18)/t12-,13+/m0/s1
• InChIKey: RLWZMXCQUSZXSY-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• Synonyms: (1R,2S)-2-(Boc-amino)-1-hydroxy-1,2,3,4-tetrahydronaphthalene; (1R,2S)-cis-2-(Boc-amino)-1,2,3,4-tetrahydro-1-naphthol; (1R,2S)-2-(Boc-氨基)-1-羟基-1,2,3,4-四氢化萘; (1R,2S)-顺式-2-(Boc-氨基)-1,2,3,4-四氢-1-萘酚

Database IDs

• CAS Number: 904316-29-6
• MDL Number: MFCD14636542
• PubChem SID: 162237243
• PubChem CID: 71310846

CALCULATED PROPERTIES

• Acid pKa: 13.686924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5050008
• LogD (pH = 7.4): 2.5050008
• Log P: 2.5050008
• Molar Refractivity: 72.9477 cm^3
• Polarizability: 28.687422 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): C15H21NO3

DETAILS

Sigma Aldrich - 713996

Packaging
250 mg in glass bottle