2-(heptylamino)acetic acid hydrochloride

• ChemBase ID: 272172
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C(=O)(O)CNCCCCCCC.Cl
• Canonical SMILES: CCCCCCCNCC(=O)O.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-2-3-4-5-6-7-10-8-9(11)12;/h10H,2-8H2,1H3,(H,11,12);1H
• InChIKey: BBRXBVMPIVNFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(heptylamino)acetic acid hydrochloride
• IUPAC Traditional name: (heptylamino)acetic acid hydrochloride
• Synonyms: 2-(heptylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18089521
• PubChem SID: 164328082
• PubChem CID: 24186932

CALCULATED PROPERTIES

• Acid pKa: 2.2257211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5288186
• LogD (pH = 7.4): -0.52890044
• Log P: -0.52869505
• Molar Refractivity: 48.4546 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.05

Product Information

• Purity: 95%