Biliverdin dimethyl ester
Basic information
- CAS
10035-62-8- Standard SMILES
C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c2C)=NC1=O- InChIKey
JOYVAVFUXFUFHN-UHFFFAOYSA-N- Molecular formula
- C35H38N4O6
- Average molar mass
- 610.7 g/mol
- Monoisotopic mass
- 610.27913494
Names & identifiers
- Preferred name
- Biliverdin dimethyl ester
- IUPAC
- methyl 3-[2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
- English name
- Biliverdin dimethyl ester
- Molecular formula
- C35H38N4O6
- Molecular weight
- 610.7
Names & synonyms
BILIVERDIN DIMETHYL ESTER10035-62-8DTXSID30276690RefChem:119814DTXCID40227936847-878-9methyl 3-[2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoateBiliverdine Dimethyl Esterorb2941038Methyl 3-{5-[(3-ethenyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-({5-[(3-ethenyl-4-methyl-2-oxo-2H-pyrrol-5-yl)methylidene]-3-(3-methoxy-3-oxopropyl)-4-methyl-1,5-dihydro-2H-pyrrol-2-ylidene}methyl)-4-methyl-1H-pyrrol-3-yl}propanoate21H-Biline-8,12-dipropanoic acid, 3,18-diethenyl-1,19,22,24-tetrahydro-2,7,13,17-tetramethyl-1,19-dioxo-, dimethyl ester
Database identifiers
- CAS
10035-62-8- PubChem CID
- 189161
- DTXSID
DTXSID30276690- EC Number
- 847-878-9
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 13
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,570
Physicochemical properties
- Melting point
- 213 °C · 213 °C
- Boiling point
- 841.1 · 841.1±65.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 11.58 · 11.58±0.60(Predicted)
- color
- Black
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesBiliverdine Dimethyl Ester is an analogue of Biliverdine (B386400), an inhibitor of hepatitis C virus.
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Related reactions
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Compound notes
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