2-aminoheptanedioic acid

• ChemBase ID: 102169
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: NC(CCCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCCCC(C(=O)O)N
• InChI: InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)
• InChIKey: JUQLUIFNNFIIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoheptanedioic acid
• IUPAC Traditional name: 2-aminopimelic acid
• Synonyms: (±)-2-Aminoheptanedioic acid; (±)-2-Aminopimelic acid; 2-Aminoheptanedioic Acid; NSC 402480; (+/-)-2-Amino-heptanedioic Acid; D,L-α-Aminopimelic Acid; DL-2-Aminoheptanedioic acid; DL-2-Amino-1,7-heptanedioic acid; DL-α-AMINOPIMELIC ACID

Database IDs

• CAS Number: 627-76-9
• EC Number: 211-011-7
• MDL Number: MFCD00053314
• Beilstein Number: 1722015
• PubChem SID: 162088180; 24846292
• PubChem CID: 101122

CALCULATED PROPERTIES

• Acid pKa: 2.1272745
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.328149
• LogD (pH = 7.4): -5.1017685
• Log P: -2.3613307
• Molar Refractivity: 40.4897 cm^3
• Polarizability: 16.30556 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218°C dec.; 223 °C (dec.)(lit.)

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)
• Grade: purum
• Empirical Formula (Hill Notation): C7H13NO4

REFERENCES

• Shu, X., et al.: J. Agric. Food Chem., 56, 11612 (2008)