2,3-dihydroxybutanedioic acid; 3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-amine

• ChemBase ID: 13837
• Molecular Formular: C12H21N3O6
• Molecular Mass: 303.31164
• Monoisotopic Mass: 303.14303541
• SMILES: n1(nc(cc1C)C)CCCN.C(=O)(O)C(C(C(=O)O)O)O
• Canonical SMILES: OC(C(C(=O)O)O)C(=O)O.NCCCn1nc(cc1C)C
• InChI: InChI=1S/C8H15N3.C4H6O6/c1-7-6-8(2)11(10-7)5-3-4-9;5-1(3(7)8)2(6)4(9)10/h6H,3-5,9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: PMBAATYATMAGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid; 3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-amine
• IUPAC Traditional name: (.+-.)-tartaric acid; 3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
• Synonyms: 3-(3,5-Dimethyl-pyrazol-1-yl)-propylamine tartrate

Database IDs

• MDL Number: MFCD06800638
• PubChem SID: 160977144
• PubChem CID: 45074855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.033888
• LogD (pH = 7.4): -2.669916
• Log P: -0.004986704
• Molar Refractivity: 57.5178 cm^3
• Polarizability: 17.629017 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false