3-amino-4-(4-methylpiperazin-1-yl)benzoic acid trihydrate

• ChemBase ID: 30288
• Molecular Formular: C12H23N3O5
• Molecular Mass: 289.32812
• Monoisotopic Mass: 289.16377085
• SMILES: N1(c2c(cc(C(=O)O)cc2)N)CCN(CC1)C.O.O.O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1N)C(=O)O.O.O.O
• InChI: InChI=1S/C12H17N3O2.3H2O/c1-14-4-6-15(7-5-14)11-3-2-9(12(16)17)8-10(11)13;;;/h2-3,8H,4-7,13H2,1H3,(H,16,17);3*1H2
• InChIKey: YLZAVHUCGWZOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(4-methylpiperazin-1-yl)benzoic acid trihydrate
• IUPAC Traditional name: 3-amino-4-(4-methylpiperazin-1-yl)benzoic acid trihydrate
• Synonyms: 3-Amino-4-(4-methyl-piperazin-1-yl)-benzoic acid trihydrate

Database IDs

• MDL Number: MFCD11506428
• PubChem SID: 160993595
• PubChem CID: 46736383

CALCULATED PROPERTIES

• Acid pKa: 5.184408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6567922
• LogD (pH = 7.4): -1.6294357
• Log P: -1.5591289
• Molar Refractivity: 68.4933 cm^3
• Polarizability: 24.946144 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false