methyl 2-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]acetate hydrochloride

• ChemBase ID: 55872
• Molecular Formular: C9H17ClN2O2
• Molecular Mass: 220.69648
• Monoisotopic Mass: 220.09785547
• SMILES: N1=C(NCC(=O)OC)CCCCC1.Cl
• Canonical SMILES: COC(=O)CNC1=NCCCCC1.Cl
• InChI: InChI=1S/C9H16N2O2.ClH/c1-13-9(12)7-11-8-5-3-2-4-6-10-8;/h2-7H2,1H3,(H,10,11);1H
• InChIKey: OPHJMVJDCRBXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]acetate hydrochloride
• IUPAC Traditional name: methyl 2-(4,5,6,7-tetrahydro-3H-azepin-2-ylamino)acetate hydrochloride
• Synonyms: Methyl N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-glycinate hydrochloride

Database IDs

• MDL Number: MFCD19103573
• PubChem SID: 162060635
• PubChem CID: 56773824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1237686
• LogD (pH = 7.4): -1.6584074
• Log P: 0.280843
• Molar Refractivity: 49.2674 cm^3
• Polarizability: 19.229979 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false