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

• ChemBase ID: 143175
• Molecular Formular: C12H25NO3
• Molecular Mass: 231.3318
• Monoisotopic Mass: 231.18344367
• SMILES: CC(C)[C@@H](C(C)(C)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(O)(C)C)C(C)C
• InChI: InChI=1S/C12H25NO3/c1-8(2)9(12(6,7)15)13-10(14)16-11(3,4)5/h8-9,15H,1-7H3,(H,13,14)/t9-/m0/s1
• InChIKey: AWLRFWWWKJXWTQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamate
• Synonyms: (S)-3-(Boc-amino)-2,4-dimethyl-2-pentanol; (S)-3-(Boc-氨基)-2,4-二甲基-2-戊醇

Database IDs

• CAS Number: 157035-77-3
• MDL Number: MFCD14636538
• PubChem SID: 162237396
• PubChem CID: 10105305

CALCULATED PROPERTIES

• Acid pKa: 14.352019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1777585
• LogD (pH = 7.4): 2.1777585
• Log P: 2.1777585
• Molar Refractivity: 63.5555 cm^3
• Polarizability: 25.361443 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-60 °C
• Flash Point: >110 °C; >230 °F
• Optical Rotation: [α]22/D -14.2°, c = 0.5 in chloroform

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-52/53
• Safety Statements: 45-61
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H25NO3

DETAILS

Sigma Aldrich - 719293

Packaging
1 g in glass bottle