(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 hydrochloride

• ChemBase ID: 131734
• Molecular Formular: C16H18ClNO3
• Molecular Mass: 307.77202
• Monoisotopic Mass: 307.09752112
• SMILES: c1cc(c2c3c1C[C@H]1[C@H]4[C@]3(CCN1)[C@@H](O2)[C@H](C=C4)O)O.Cl
• Canonical SMILES: O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2NCC3)ccc1O.Cl
• InChI: InChI=1S/C16H17NO3.ClH/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;1H/t9-,10+,12-,15-,16-;/m0./s1
• InChIKey: HQNHDHNPDOTERW-VIGPQYPBSA-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 hydrochloride
• IUPAC Traditional name: N-normorphine hydrochloride
• Synonyms: Normorphine hydrochloride monohydrate; 去甲吗啡 盐酸盐 一水合物

Database IDs

• CAS Number: 3372-02-9
• EC Number: 222-152-9
• PubChem SID: 162226011
• PubChem CID: 21124389

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

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Drug Control: USDEA Schedule I; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

DETAILS

Sigma Aldrich - N5135

Biochem/physiol Actions
麻醉镇痛剂