prop-2-en-1-yl N-(3-hydroxypropyl)carbamate

• ChemBase ID: 158313
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C=CCOC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)OCC=C
• InChI: InChI=1S/C7H13NO3/c1-2-6-11-7(10)8-4-3-5-9/h2,9H,1,3-6H2,(H,8,10)
• InChIKey: ZKLMTPLBEYYNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(3-hydroxypropyl)carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-(3-hydroxypropyl)carbamate
• Synonyms: Allyl N-(3-hydroxypropyl)carbamate; 3-(Allyloxycarbonylamino)-1-propanol; N-(3-羟基丙基)氨基甲酸烯丙酯; 3-(烯丙氧羰基氨基)-1-丙醇

Database IDs

• CAS Number: 156801-29-5
• MDL Number: MFCD01862884
• Beilstein Number: 7579395
• PubChem SID: 162252449; 24845903
• PubChem CID: 5152731

CALCULATED PROPERTIES

• Acid pKa: 15.451195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.086213574
• LogD (pH = 7.4): -0.08621358
• Log P: -0.086213574
• Molar Refractivity: 41.3066 cm^3
• Polarizability: 15.949596 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Density: 1.097 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.472

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: CH2=CHCH2OCONH(CH2)3OH

DETAILS

Sigma Aldrich - 06044

Other Notes
Introduction of an aminopropyl linker in a daunomycinone derivative1