but-2-enedioic acid; dimethyl(2-{2-methylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}ethyl)amine

• ChemBase ID: 148324
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: CN(C)CCC1Cc2ccccc2C(=C)c2c1cccc2.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: CN(CCC1Cc2ccccc2C(=C)c2c1cccc2)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C20H23N.C4H4O4/c1-15-18-9-5-4-8-16(18)14-17(12-13-21(2)3)20-11-7-6-10-19(15)20;5-3(6)1-2-4(7)8/h4-11,17H,1,12-14H2,2-3H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: PXERCSFUPPSBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enedioic acid; dimethyl(2-{2-methylidenetricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}ethyl)amine
• IUPAC Traditional name: butenedioic acid; dimethyl(2-{2-methylidenetricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl}ethyl)amine
• Synonyms: 10,11-Dihydro-N,N-dimethyl-5-methylene-5H-dibenzo[a,d]cycloheptene-10-ethanamine maleate (1:1); 10,11-二氢-N,N-二甲基-5-亚甲基-5H-二苯并[a,d]环庚烯-10-乙胺马来酸盐 (1:1)

Database IDs

• CAS Number: 42834-51-5
• MDL Number: MFCD00082459
• PubChem SID: 162242500
• PubChem CID: 20359315

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3147336
• LogD (pH = 7.4): 2.567547
• Log P: 4.709919
• Molar Refractivity: 100.3823 cm^3
• Polarizability: 35.253765 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-170 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Empirical Formula (Hill Notation): C24H27NO4