[(4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methanol

• ChemBase ID: 128155
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: OC[C@@H]1C=C2c3cccc4c3c(c[nH]4)C[C@H]2N(C1)C
• Canonical SMILES: OC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3
• InChI: InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
• InChIKey: BIXJFIJYBLJTMK-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methanol
• IUPAC Traditional name: lysergol
• Synonyms: 9,10-Didehydro-6-methylergoline-8β-methanol; Lysergol; Lysergol; 9,10-二脱氢-8-羟甲基-6-甲基-麦角灵; 麦角醇

Database IDs

• CAS Number: 602-85-7
• EC Number: 210-024-5
• MDL Number: MFCD00010029
• PubChem SID: 162222469
• PubChem CID: 14987
• CHEBI ID: 60528
• CHEMBL: 39947
• Chemspider ID: 14267
• IUPHAR ligand ID: 123
• Wikipedia Title: Lysergol

CALCULATED PROPERTIES

• Acid pKa: 15.382463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.87784845
• LogD (pH = 7.4): 0.8765961
• Log P: 1.5186884
• Molar Refractivity: 77.8375 cm^3
• Polarizability: 30.758245 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KE6330000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H18N2O
• Classification: Rare Genuine Natural Compounds