Basic information
- CAS
85645-27-8- Standard SMILES
COc1ccc2c3c([nH]c2c1)C(C)N(N=O)CC3- InChIKey
NPWLMIGFSUJVOK-UHFFFAOYSA-N- Molecular formula
- C13H15N3O2
- Average molar mass
- 245.28 g/mol
- Monoisotopic mass
- 245.11642673
Names & identifiers
- Preferred name
- 2-Nitroso-1,2-dihydroharmaline
- IUPAC
- 7-methoxy-1-methyl-2-nitroso-1,3,4,9-tetrahydropyrido[3,4-b]indole
- English name
- 2,3,4,5-Tetrahydro-7-methoxy-1-methyl-2-nitroso-1H-pyrido[3,4-b]indole
- Molecular formula
- C13H15N3O2
- Molecular weight
- 245.28
Names & synonyms
85645-27-82-nitroso-1,2-dihydroharmalineRefChem:477237635-407-8CHEMBL325152SCHEMBL36648607-methoxy-1-methyl-2-nitroso-1,3,4,9-tetrahydropyrido[3,4-b]indole1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-7-methoxy-1-methyl-2-nitroso-AKOS0243328807-Methoxy-1-methyl-2-nitroso-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indolemethyl 1-methyl-2-nitroso-2,3,4,9-tetrahydro-1H-beta-carbolin-7-yl etherN-Nitrosodihydroharmaline
Show more names
2,3,4,5-Tetrahydro-7-methoxy-1-methyl-2-nitroso-1H-pyrido[3,4-b]indole
Database identifiers
- CAS
85645-27-8- PubChem CID
- 486629
- ChEMBL
CHEMBL325152- EC Number
- 635-407-8
- Nikkaji
- J1.223.454F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 57.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Boiling point
- 491.7 · 491.7±45.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 17.33 · 17.33±0.40(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 335 · H335-H319-H315-H300
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501
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
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H335-H319-H315-H300
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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