(1S,8S,15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-diamine

• ChemBase ID: 143373
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: c1cc2c(cc1)[C@H]1[C@H]([C@@H]([C@@H]2c2c1cccc2)N)N
• Canonical SMILES: N[C@H]1[C@H](N)[C@@H]2c3c([C@H]1c1c2cccc1)cccc3
• InChI: InChI=1S/C16H16N2/c17-15-13-9-5-1-2-6-10(9)14(16(15)18)12-8-4-3-7-11(12)13/h1-8,13-16H,17-18H2/t13-,14+,15-,16-/m1/s1
• InChIKey: NWDYSRZJOLDMRE-QKPAOTATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8S,15R,16R)-tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-diamine
• IUPAC Traditional name: (1S,8S,15R,16R)-tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-diamine
• Synonyms: (S,S)-11,12-Diamino-9,10-dihydro-9,10-ethanoanthracene; (11S,12S)-9,10-Dihydro-9,10-ethanoanthracene-11,12-diamine

Database IDs

• CAS Number: 138517-66-5
• MDL Number: MFCD09038519
• Beilstein Number: 8693351
• PubChem SID: 162237593
• PubChem CID: 2794493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5461824
• LogD (pH = 7.4): -0.35033056
• Log P: 1.774422
• Molar Refractivity: 72.9614 cm^3
• Polarizability: 28.785458 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥95.0% (HPLC); 95.0-105.0% (NT)
• Optical Purity: enantiomeric excess: ≥98.0%
• Empirical Formula (Hill Notation): C16H16N2