pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-6-amine

• ChemBase ID: 159823
• Molecular Formular: C20H13N
• Molecular Mass: 267.32392
• Monoisotopic Mass: 267.10479942
• SMILES: c1cc(c2c(c1)c1c3c(c2)ccc2c3c(cc1)ccc2)N
• Canonical SMILES: Nc1cccc2c1cc1ccc3c4c1c2ccc4ccc3
• InChI: InChI=1S/C20H13N/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11H,21H2
• InChIKey: CYLGRLTVDYSTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-6-amine
• IUPAC Traditional name: pentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,8,10,12,14,16,19-decaen-6-amine
• Synonyms: 3-[(4-Benzoylbenzoyl)amino]-D,L-alanine,; 2-Amino-3-(benzophenone-4-carboxamido)-propanoic Acid; 7-Aminobenzo[a]pyrene

Database IDs

• CAS Number: 72297-05-3
• PubChem SID: 162253958
• PubChem CID: 12553000

CALCULATED PROPERTIES

• Polarizability: 38.74451 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.429179
• LogD (pH = 7.4): 4.444282
• Log P: 4.4444785
• Molar Refractivity: 87.8732 cm^3

PROPERTIES

Physical Property

• Solubility: Acetic Acid; Chloroform; Ethyl Acetate
• Apperance: White to Off-White Powder; Yellow Solid
• Melting Point: >165°C (dec.); 210-215°C dec.

Safety Information

• Storage Condition: Refrigerator