ethyl 7-aminoheptanoate hydrochloride

• ChemBase ID: 69403
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C(=O)(CCCCCCN)OCC.Cl
• Canonical SMILES: NCCCCCCC(=O)OCC.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8-10;/h2-8,10H2,1H3;1H
• InChIKey: UJSRNPWHNTUQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-aminoheptanoate hydrochloride
• IUPAC Traditional name: ethyl 7-aminoheptanoate hydrochloride
• Synonyms: ethyl 7-aminoheptanoate hydrochloride; 7-Amino-heptanoic acid ethyl ester hydrochloride; 7-Aminoheptanoic acid ethyl ester hydrochloride

Database IDs

• CAS Number: 29840-65-1
• MDL Number: MFCD09743977
• PubChem SID: 162035129
• PubChem CID: 12777411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8093818
• LogD (pH = 7.4): -1.3896053
• Log P: 1.2146064
• Molar Refractivity: 48.7785 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.469

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%