Yohimban-16-carboxylic acid, 17-hydroxy-, hydrate (1:1), (16alpha,17alpha)-
Basic information
- CAS
207801-27-2- Standard SMILES
O.O=C(O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O- InChIKey
UXXCUDYYOMDFPX-GPRFVYSASA-N- Molecular formula
- C20H26N2O4
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.18925731
Names & identifiers
- Preferred name
- Yohimban-16-carboxylic acid, 17-hydroxy-, hydrate (1:1), (16alpha,17alpha)-
- IUPAC
- (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid;hydrate
- English name
- Yohimbinic acid monohydrate 99
- Molecular formula
- C20H24N2O3.H2O
- Molecular weight
- 358.435
Names & synonyms
Yohimban-16-carboxylic acid, 17-hydroxy-, hydrate (1:1), (16alpha,17alpha)-RefChem:904705Yohimbic acid monohydrate207801-27-2Yohimbinic acid monohydrateYohimbic acid (hydrate)Yohimbic acid hydrateUNII-DN3BXM2IR8DN3BXM2IR8DTXSID7045578Yohimban-16-carboxylic acid, 17-hydroxy-, monohydrate, (16alpha,17alpha)-(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid;hydrate
Show more names
Yohimbinic acid monohydrate 99
(1R,2S,4aR,13bS,14aS)-2-hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid hydrateDTXCID5025578MLS002153893Prestwick_497CAS-207801-27-2SMR001233242NCGC00017100-01Yohimbine acid hydrate
Database identifiers
- CAS
207801-27-2- PubChem CID
- 6419962
Properties
Computed structural properties
- Topological polar surface area
- 77.6 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 541
Physicochemical properties
- Melting point
- 267 · 267-268 °C (dec.)(lit.)
- form
- Solid
- color
- White to off-white
- FDA UNII
- 3 BXM2IR8 · DN3BXM2IR8
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 331 · H331-H301-H311
- Precautionary statements
- 261 · P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501
- Hazard Codes
- T
- Risk Statements
- 23 · 23/24/25
- Safety Statements
- 26 · 26-28-36/37/39-45
- RIDADR
- 1544 · UN 1544 6.1/PG 3
- WGK Germany
- 3 · 3
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 1544 6.1/PG 3
- risk_code
- 23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-28-36/37/39-45
- Hazard statements
- H331-H301-H311
- Precautionary statements
- P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501
Chemistry & industry
Applications
UsesYohimbic acid hydrate is an amphoteric demethylated derivative of Yohimbine (HY-12715). Yohimbic acid hydrate exhibits vasodilatory action. Yohimbic acid hydrate also can be used for the research of osteoarthritis (OA)[1][2][3].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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