tert-butyl N-[1-(hydroxymethyl)cyclopentyl]carbamate

• ChemBase ID: 88876
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: OCC1(NC(=O)OC(C)(C)C)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-10(2,3)15-9(14)12-11(8-13)6-4-5-7-11/h13H,4-8H2,1-3H3,(H,12,14)
• InChIKey: KORMKULLVQEUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(hydroxymethyl)cyclopentyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(hydroxymethyl)cyclopentyl]carbamate
• Synonyms: N-Boc-1-amino-1-cyclopentanemethanol; N-BOC-1-Amino-1-cyclopentanemethanol 97%; N-Boc-1-氨基-1-环戊烷甲醇

Database IDs

• CAS Number: 174889-22-6
• MDL Number: MFCD04038539
• PubChem SID: 24884304; 162075774
• PubChem CID: 1514393

CALCULATED PROPERTIES

• Acid pKa: 14.185809
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4550071
• LogD (pH = 7.4): 1.4550071
• Log P: 1.4550071
• Molar Refractivity: 57.3869 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °C; 108-112°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50
• Safety Statements: 26-36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H21NO3

DETAILS

Sigma Aldrich - 657689

Packaging
1, 5 g in glass bottle