7-aminoheptanoic acid

• ChemBase ID: 69994
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(CCCCCCN)O
• Canonical SMILES: NCCCCCCC(=O)O
• InChI: InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)
• InChIKey: XDOLZJYETYVRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-aminoheptanoic acid
• IUPAC Traditional name: 7-aminoheptanoic acid
• Synonyms: 7-Aminoheptanoic acid; 7-Aminooenanthic acid; 7-Aminoheptanoic acid; 7-氨基庚酸

Database IDs

• CAS Number: 929-17-9
• EC Number: 213-197-5
• MDL Number: MFCD00008242
• Beilstein Number: 906887
• PubChem SID: 24857170; 162035719; 24846142
• PubChem CID: 13580

CALCULATED PROPERTIES

• Acid pKa: 4.784225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6128751
• LogD (pH = 7.4): -1.551894
• Log P: -1.5528219
• Molar Refractivity: 39.2608 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~195 °C; 192-195 °C(lit.); 192-195°C; 193 - 195°C
• Hydrophobicity(logP): -1.706

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: MJ1770000
• German water hazard class: 2
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (CHN); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: H2N(CH2)6CO2H

DETAILS

Sigma Aldrich - 284637

Packaging
1 g in glass bottle