(1S,4S)-2-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane; but-2-enedioic acid

• ChemBase ID: 137888
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: Cc1ccc(cc1)N1C[C@@H]2C[C@H]1CN2.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: Cc1ccc(cc1)N1C[C@@H]2C[C@H]1CN2.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C12H16N2.C4H4O4/c1-9-2-4-11(5-3-9)14-8-10-6-12(14)7-13-10;5-3(6)1-2-4(7)8/h2-5,10,12-13H,6-8H2,1H3;1-2H,(H,5,6)(H,7,8)/t10-,12-;/m0./s1
• InChIKey: JHIQVKDKSIYFTO-JGAZGGJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane; but-2-enedioic acid
• IUPAC Traditional name: (1S,4S)-2-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane; butenedioic acid
• Synonyms: (1S,4S)-(-)-2-(4-Methylphenyl)-2,5-diazabicyclo[2.2.1]heptane maleate salt; (1S,4S)-(-)-2-(4-甲苯基)-2,5-二叠氮双环[2.2.1]庚烷 马来酸盐

Database IDs

• CAS Number: 312624-04-7
• MDL Number: MFCD01863572
• PubChem SID: 24872963; 162232149
• PubChem CID: 71310084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.133719
• LogD (pH = 7.4): -0.22396535
• Log P: 2.0667517
• Molar Refractivity: 58.52 cm^3
• Polarizability: 22.530441 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178 °C(lit.)
• Optical Rotation: [α]20/D -72°, c = 1 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H16N2 · C4H4O4