(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol

• ChemBase ID: 130683
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1cc(c2c3c1C[C@H]1[C@H]4[C@]3(CCN1)[C@@H](O2)[C@H](C=C4)O)O
• Canonical SMILES: O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2NCC3)ccc1O
• InChI: InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1
• InChIKey: ONBWJWYUHXVEJS-ZTYRTETDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraene-10,14-diol
• IUPAC Traditional name: N-normorphine
• Synonyms: Normorphine; 去甲吗啡

Database IDs

• CAS Number: 466-97-7
• EC Number: 207-381-4
• MDL Number: MFCD00069318
• PubChem SID: 24897470; 162224961
• PubChem CID: 5462508

CALCULATED PROPERTIES

• Acid pKa: 10.472726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4067447
• LogD (pH = 7.4): -1.7316455
• Log P: 0.26351154
• Molar Refractivity: 74.8277 cm^3
• Polarizability: 28.86012 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QC7814000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 26/27/28
• Safety Statements: 53-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1544 6.1/PG 3
• Drug Control: USDEA Schedule I; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada