2-aminoheptanoic acid

• ChemBase ID: 158185
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: CCCCCC(C(=O)O)N
• Canonical SMILES: CCCCCC(C(=O)O)N
• InChI: InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
• InChIKey: RDFMDVXONNIGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoheptanoic acid
• IUPAC Traditional name: DL-homonorleucine
• Synonyms: 2-Aminoenanthic acid; 2-Aminoheptanoic acid; 2-AMinoheptanoic acid; 2-氨基葡萄花酸; 2-氨基庚酸

Database IDs

• CAS Number: 1115-90-8
• MDL Number: MFCD00136760
• Beilstein Number: 1722018
• PubChem SID: 24846141; 162252321
• PubChem CID: 227939

CALCULATED PROPERTIES

• Acid pKa: 2.8459206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9843616
• LogD (pH = 7.4): -0.9865918
• Log P: -0.9838988
• Molar Refractivity: 38.8243 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~280 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (NT); 97%
• Empirical Formula (Hill Notation): C7H15NO2