1-aminopropane-1,3,3-tricarboxylic acid

• ChemBase ID: 126422
• Molecular Formular: C6H9NO6
• Molecular Mass: 191.13876
• Monoisotopic Mass: 191.04298701
• SMILES: O=C(O)C(C(=O)O)CC(N)C(=O)O
• Canonical SMILES: OC(=O)C(CC(C(=O)O)C(=O)O)N
• InChI: InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: UHBYWPGGCSDKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminopropane-1,3,3-tricarboxylic acid
• IUPAC Traditional name: carboxyglutamic acid
• Synonyms: γ-Carboxyglutamate; Carboxyglutamic acid; 3-Amino-1,1,3-propanetricarboxylic acid; γ-Carboxy-DL-glutamic acid; 3-氨基-1,1,3-丙烷三羧酸; γ-羧基-DL-谷氨酸

Database IDs

• CAS Number: 53445-96-8; 56271-99-9
• EC Number: 260-087-8
• MDL Number: MFCD00065488
• Beilstein Number: 2214048
• PubChem SID: 24853094; 162220756
• PubChem CID: 40772
• Chemspider ID: 37241
• Wikipedia Title: Carboxyglutamic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.4768469
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -6.3800592
• LogD (pH = 7.4): -8.373824
• Log P: -3.6276422
• Molar Refractivity: 37.5794 cm^3
• Polarizability: 15.249025 Å^3
• Polar Surface Area: 137.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 418°C
• Density: 1.649 g/mL

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%
• Linear Formula: NH2CH(COOH)CH2CH(COOH)2

DETAILS

Sigma Aldrich - 21885

Packaging
5 mg in glass bottle