4-amino-octahydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 277880
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: C1(C2C(CNC2)CCC1)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CCCC2C1CNC2
• InChI: InChI=1S/C9H16N2O2/c10-9(8(12)13)3-1-2-6-4-11-5-7(6)9/h6-7,11H,1-5,10H2,(H,12,13)
• InChIKey: OWEAWQOUDHJGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-octahydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 4-amino-octahydroisoindole-4-carboxylic acid
• Synonyms: 4-amino-octahydro-1H-isoindole-4-carboxylic acid

Database IDs

• MDL Number: MFCD19686562
• PubChem SID: 164333790
• PubChem CID: 54594786

CALCULATED PROPERTIES

• Acid pKa: 2.434287
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.402367
• LogD (pH = 7.4): -3.7371264
• Log P: -2.8617601
• Molar Refractivity: 47.93 cm^3
• Polarizability: 19.430464 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.699

Product Information

• Purity: 95%