tert-butyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate

• ChemBase ID: 146896
• Molecular Formular: C9H19NO4
• Molecular Mass: 205.25146
• Monoisotopic Mass: 205.13140809
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCO)CO
• Canonical SMILES: OCC[C@H](NC(=O)OC(C)(C)C)CO
• InChI: InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10-7(6-12)4-5-11/h7,11-12H,4-6H2,1-3H3,(H,10,13)/t7-/m0/s1
• InChIKey: KLRRFBSWOIUAHZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate
• Synonyms: (S)-(-)-2-(Boc-amino)-1,4-butanediol; (S)-(-)-2-(Boc-氨基)-1,4-丁二醇

Database IDs

• CAS Number: 128427-10-1
• MDL Number: MFCD03093946
• PubChem SID: 162241088; 24878173
• PubChem CID: 2734850

CALCULATED PROPERTIES

• Acid pKa: 14.28455
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3938387
• LogD (pH = 7.4): -0.39383873
• Log P: -0.3938387
• Molar Refractivity: 51.912 cm^3
• Polarizability: 20.523457 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C(lit.)
• Optical Rotation: [α]20/D -8°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: HOCH2CH2CH[NHCO2C(CH3)3]CH2OH

DETAILS

Sigma Aldrich - 536652

Packaging
1, 5 g in glass bottle