prop-2-en-1-yl N-(3-aminopropyl)carbamate hydrochloride

• ChemBase ID: 151589
• Molecular Formular: C7H15ClN2O2
• Molecular Mass: 194.6592
• Monoisotopic Mass: 194.08220541
• SMILES: C=CCOC(=O)NCCCN.Cl
• Canonical SMILES: NCCCNC(=O)OCC=C.Cl
• InChI: InChI=1S/C7H14N2O2.ClH/c1-2-6-11-7(10)9-5-3-4-8;/h2H,1,3-6,8H2,(H,9,10);1H
• InChIKey: KNZVKXKPJJFXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(3-aminopropyl)carbamate hydrochloride
• IUPAC Traditional name: prop-2-en-1-yl N-(3-aminopropyl)carbamate hydrochloride
• Synonyms: N-Alloc-1,3-diaminopropane hydrochloride; Allyl N-(3-aminopropyl)carbamate hydrochloride; N-Alloc-1,3-propanediamine hydrochloride; N-(3-氨基丙基)氨基甲酸烯丙酯 盐酸盐; N-烯丙氧羰基-1,3-二氨基丙烷 盐酸盐; N-烯丙氧羰基-1,3-丙二胺 盐酸盐

Database IDs

• CAS Number: 1049721-72-3
• MDL Number: MFCD10567450
• PubChem SID: 24867116; 162245741
• PubChem CID: 16212823

CALCULATED PROPERTIES

• Acid pKa: 15.928713
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2016282
• LogD (pH = 7.4): -2.477508
• Log P: -0.19309537
• Molar Refractivity: 42.9641 cm^3
• Polarizability: 16.820757 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT)
• Empirical Formula (Hill Notation): C7H14N2O2 · HCl