2-aminononanoic acid

• ChemBase ID: 156601
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: CCCCCCCC(C(=O)O)N
• Canonical SMILES: CCCCCCCC(C(=O)O)N
• InChI: InChI=1S/C9H19NO2/c1-2-3-4-5-6-7-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)
• InChIKey: JVPFOKXICYJJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminononanoic acid
• IUPAC Traditional name: 2-aminononanoic acid
• Synonyms: 2-Aminopelargonic acid; 2-Aminononanoic acid; 2-氨基正壬酸; 2-氨基壬酸

Database IDs

• CAS Number: 5440-35-7
• MDL Number: MFCD00491390
• Beilstein Number: 1762988
• PubChem SID: 24846245; 162250738
• PubChem CID: 227942

CALCULATED PROPERTIES

• Acid pKa: 2.93097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.095063746
• LogD (pH = 7.4): -0.09712347
• Log P: -0.09448291
• Molar Refractivity: 48.0263 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~280 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (NT)
• Grade: technical
• Empirical Formula (Hill Notation): C9H19NO2
• Classification: Derivatives & analogs of Natural Compounds