tert-butyl N-[(2S)-1,5-dihydroxypentan-2-yl]carbamate

• ChemBase ID: 146602
• Molecular Formular: C10H21NO4
• Molecular Mass: 219.27804
• Monoisotopic Mass: 219.14705816
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCO)CO
• Canonical SMILES: OCCC[C@H](NC(=O)OC(C)(C)C)CO
• InChI: InChI=1S/C10H21NO4/c1-10(2,3)15-9(14)11-8(7-13)5-4-6-12/h8,12-13H,4-7H2,1-3H3,(H,11,14)/t8-/m0/s1
• InChIKey: UBNNKNSFDFANKW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1,5-dihydroxypentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1,5-dihydroxypentan-2-yl]carbamate
• Synonyms: (S)-(-)-2-(Boc-amino)-1,5-pentanediol; (S)-(-)-2-(Boc-氨基)-1,5-戊二醇

Database IDs

• CAS Number: 162955-48-8
• MDL Number: MFCD03093945
• PubChem SID: 162240796; 24878172
• PubChem CID: 2734851

CALCULATED PROPERTIES

• Acid pKa: 14.374048
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.12352398
• LogD (pH = 7.4): 0.123523936
• Log P: 0.12352398
• Molar Refractivity: 56.5566 cm^3
• Polarizability: 22.349974 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62 °C(lit.)
• Optical Rotation: [α]20/D -15°, c = 1 in chloroform

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: 97%
• Linear Formula: HO(CH2)3CH[NHCO2C(CH3)3]CH2OH

DETAILS

Sigma Aldrich - 536644

Packaging
5 g in glass bottle