3-aminoheptanoic acid

• ChemBase ID: 35871
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(CC(N)CCCC)O
• Canonical SMILES: CCCCC(CC(=O)O)N
• InChI: InChI=1S/C7H15NO2/c1-2-3-4-6(8)5-7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
• InChIKey: FUENJGFCFZKXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminoheptanoic acid
• IUPAC Traditional name: 3-aminoheptanoic acid
• Synonyms: 3-Aminoheptanoic acid; 3-Aminoheptanoic acid

Database IDs

• CAS Number: 104883-48-9
• MDL Number: MFCD01081996
• PubChem SID: 160999178
• PubChem CID: 3709202

CALCULATED PROPERTIES

• Acid pKa: 4.4476004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3750901
• LogD (pH = 7.4): -1.3453768
• Log P: -1.3458084
• Molar Refractivity: 38.8476 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H15NO2
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - CBR00513

Other Notes
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Legal Information
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