4-(2-carboxyethyl)-4-nitroheptanedioic acid

• ChemBase ID: 144893
• Molecular Formular: C10H15NO8
• Molecular Mass: 277.228
• Monoisotopic Mass: 277.07976645
• SMILES: C(CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)CCC([N+](=O)[O-])(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C10H15NO8/c12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17/h1-6H2,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: JCMYUFMDOYGRKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-carboxyethyl)-4-nitroheptanedioic acid
• IUPAC Traditional name: 4-(2-carboxyethyl)-4-nitroheptanedioic acid
• Synonyms: 4-(2-Carboxyethyl)-4-nitroheptanedioic acid; Tris(2-carboxyethyl)nitromethane; 4-(2-Carboxyethyl)-4-nitropimelic acid; Nitromethanetrispropionic acid; 4-硝基-4-(2-羧乙基)庚二酸; 硝基甲烷三丙酸

Database IDs

• CAS Number: 59085-15-3
• MDL Number: MFCD00077684
• Beilstein Number: 1804764
• PubChem SID: 162239105; 24862175
• PubChem CID: 2801600

CALCULATED PROPERTIES

• Acid pKa: 3.2269864
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -5.1325784
• LogD (pH = 7.4): -9.728618
• Log P: 0.014042175
• Molar Refractivity: 58.7644 cm^3
• Polarizability: 23.05699 Å^3
• Polar Surface Area: 157.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-184 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: NO2C(CH2CH2COOH)3

DETAILS

Sigma Aldrich - 361232

Packaging
25 g in poly bottle