hydrate methyl (1S,15R,18S,19S,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate hydrochloride

• ChemBase ID: 137390
• Molecular Formular: C21H29ClN2O4
• Molecular Mass: 408.91896
• Monoisotopic Mass: 408.1815851
• SMILES: COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]1c3c(c4ccccc4[nH]3)CCN1C2)O.O.Cl
• Canonical SMILES: COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1.O.Cl
• InChI: InChI=1S/C21H26N2O3.ClH.H2O/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H;1H2/t12-,15-,17-,18-,19-;;/m0../s1
• InChIKey: XUMWCHYKGZMCSP-QVURBYDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate methyl (1S,15R,18S,19S,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8-tetraene-19-carboxylate hydrochloride
• IUPAC Traditional name: corynanthine hydrate hydrochloride
• Synonyms: Corynanthine hydrochloride hydrate; 柯楠碱 盐酸盐 水合物

Database IDs

• CAS Number: 123333-62-0
• EC Number: 207-590-0
• MDL Number: MFCD00151029
• PubChem SID: 162231653
• PubChem CID: 22831402

CALCULATED PROPERTIES

• Acid pKa: 14.676982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.037232514
• LogD (pH = 7.4): 1.6539497
• Log P: 2.0986583
• Molar Refractivity: 99.631 cm^3
• Polarizability: 40.114906 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288-290 °C(lit.)
• Optical Rotation: [α]21/D -67°, c = 1 in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C21H26N2O3 · HCl · xH2O