Basic information
- CAS
313701-97-2- Standard SMILES
COc1ccc(N)cc1-n1c(C)ccc1C- InChIKey
VUEBXYJBULSCQG-UHFFFAOYSA-N- Molecular formula
- C13H16N2O
- Average molar mass
- 216.28 g/mol
- Monoisotopic mass
- 216.12626313
Names & identifiers
- Preferred name
- 3-(2,5-Dimethyl-pyrrol-1-yl)-4-methoxy-phenylamine
- IUPAC
- 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline
- English name
- 3-(2,5-Dimethyl-pyrrol-1-yl)-4-methoxy-phenylamine
- Molecular formula
- C13H16N2O
- Molecular weight
- 216.28
Names & synonyms
313701-97-23-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxyaniline3-(2,5-Dimethyl-pyrrol-1-yl)-4-methoxy-phenylamine3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline3-(2,5-dimethylpyrrolyl)-4-methoxyphenylamineCBMicro_005603Cambridge id 5979045Oprea1_167864MLS000718505CHEMBL1373462SCHEMBL13779279DTXSID50354606
Show more names
5-(2,5-dimethyl-1H-pyrrol-1-yl)-2-methoxyanilineBenzenamine, 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxy-
HMS2699D13SMSF0010708SBB018141STK197417AKOS000100943CB07713CCG-106263SB63444
Database identifiers
- CAS
313701-97-2- PubChem CID
- 776878
- DTXSID
DTXSID50354606- ChEMBL
CHEMBL1373462
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 40.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Boiling point
- 398.3 · 398.3±42.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 3.82 · 3.82±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers6 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
济宁一泽医药科技有限公司15192473210 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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