prop-2-en-1-yl N-(5-aminopentyl)carbamate hydrochloride

• ChemBase ID: 139094
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C=CCOC(=O)NCCCCCN.Cl
• Canonical SMILES: NCCCCCNC(=O)OCC=C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-2-8-13-9(12)11-7-5-3-4-6-10;/h2H,1,3-8,10H2,(H,11,12);1H
• InChIKey: RXDHRWKGTMXRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(5-aminopentyl)carbamate hydrochloride
• IUPAC Traditional name: prop-2-en-1-yl N-(5-aminopentyl)carbamate hydrochloride
• Synonyms: N-Alloc-1,5-diaminopentane hydrochloride; Allyl N-(5-aminopentyl)carbamate hydrochloride; N-Alloc-1,5-pentanediamine hydrochloride; N-(5-氨基戊基)氨基甲酸烯丙酯 盐酸盐; N-烯丙氧羰基-1,5-二氨基戊烷 盐酸盐; N-烯丙氧羰基-1,5-戊二胺 盐酸盐

Database IDs

• CAS Number: 1049721-59-6
• MDL Number: MFCD05664710
• PubChem SID: 24868453; 162233344
• PubChem CID: 16212935

CALCULATED PROPERTIES

• Acid pKa: 16.118196
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2551517
• LogD (pH = 7.4): -1.8353608
• Log P: 0.76883596
• Molar Refractivity: 52.2097 cm^3
• Polarizability: 20.495111 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

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: ≥98.0% (AT)
• Empirical Formula (Hill Notation): C9H18N2O2