2-aminospiro[3.3]heptane-2,6-dicarboxylic acid hydrochloride

• ChemBase ID: 280837
• Molecular Formular: C9H14ClNO4
• Molecular Mass: 235.66476
• Monoisotopic Mass: 235.06113561
• SMILES: C1(C(=O)O)(CC2(C1)CC(C(=O)O)C2)N.Cl
• Canonical SMILES: OC(=O)C1CC2(C1)CC(C2)(N)C(=O)O.Cl
• InChI: InChI=1S/C9H13NO4.ClH/c10-9(7(13)14)3-8(4-9)1-5(2-8)6(11)12;/h5H,1-4,10H2,(H,11,12)(H,13,14);1H
• InChIKey: KAFWTIGGRUDLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminospiro[3.3]heptane-2,6-dicarboxylic acid hydrochloride
• IUPAC Traditional name: 2-aminospiro[3.3]heptane-2,6-dicarboxylic acid hydrochloride
• Synonyms: 2-aminospiro[3.3]heptane-2,6-dicarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09971693
• PubChem SID: 180666368
• PubChem CID: 43810874

CALCULATED PROPERTIES

• Acid pKa: 1.9283652
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7185793
• LogD (pH = 7.4): -5.4568954
• Log P: -2.5303383
• Molar Refractivity: 45.9178 cm^3
• Polarizability: 18.535795 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.457

Product Information

• Purity: 95%
• Salt Data: HCl