1,5-dimethyl 3-aminopentanedioate hydrochloride

• ChemBase ID: 294832
• Molecular Formular: C7H14ClNO4
• Molecular Mass: 211.64336
• Monoisotopic Mass: 211.06113561
• SMILES: O=C(OC)CC(N)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)CC(CC(=O)OC)N.Cl
• InChI: InChI=1S/C7H13NO4.ClH/c1-11-6(9)3-5(8)4-7(10)12-2;/h5H,3-4,8H2,1-2H3;1H
• InChIKey: QVEQNKJSDDMXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl 3-aminopentanedioate hydrochloride
• IUPAC Traditional name: 1,5-dimethyl 3-aminopentanedioate hydrochloride
• Synonyms: Dimethyl 3-aminopentanedioate hydrochloride

Database IDs

• CAS Number: 77313-10-1
• MDL Number: MFCD147N/A5N/A45
• PubChem SID: 180680363
• PubChem CID: 12900041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.614531
• LogD (pH = 7.4): -2.0763857
• Log P: -0.8439116
• Molar Refractivity: 40.6952 cm^3
• Polarizability: 16.775362 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%