Basic information
- CAS
511240-22-5- Standard SMILES
COC(=O)c1ccc(NC(C)C)c(N)c1- InChIKey
HLELQEAHNDLXDC-UHFFFAOYSA-N- Molecular formula
- C11H16N2O2
- Average molar mass
- 208.26 g/mol
- Monoisotopic mass
- 208.12117776
Names & identifiers
- Preferred name
- Methyl 3-Amino-4-(Isopropylamino)Benzoate
- IUPAC
- methyl 3-amino-4-(propan-2-ylamino)benzoate
- English name
- Methyl 3-amino-4-(isopropylamino)benzoate
- Molecular formula
- C11H16N2O2
- Molecular weight
- 208.26
Names & synonyms
Methyl 3-Amino-4-(Isopropylamino)Benzoate511240-22-5methyl 3-amino-4-(propan-2-ylamino)benzoateMFCD015706443-Amino-4-isopropylamino-benzoic acid methyl estermethyl 3-amino-4-[(propan-2-yl)amino]benzoateMethyl 3-amino-4-[(1-methylethyl)amino]benzoateSCHEMBL2248053SCHEMBL30048974DTXSID50371611HLELQEAHNDLXDC-UHFFFAOYSA-NSBB094061
Show more names
3-amino-4-(propan-2-ylamino)benzoic acid methyl esterBenzoic acid, 3-amino-4-[(1-methylethyl)amino]-, methyl esterBenzoic acid, 3-amino-4-[(1-methylethyl)amino]-, methyl ester (9CI)
AKOS009158357SB77730BS-28641DB-051904CS-0206566methyl 3-amino-4-[(methylethyl)amino]benzoateF475789
Database identifiers
- CAS
511240-22-5- PubChem CID
- 2736795
- DTXSID
DTXSID50371611- Nikkaji
- J2.618.991H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- Melting point
- 104 · 104-106
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H335
- Precautionary statements
- 262 · P262-P280-P301+P310-P304+P340-P305+P351+P338-P310
- Hazard Codes
- Xi
- RIDADR
- 2811 · UN2811
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- UN2811
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- hazard_class
- 6.1
- Hazard statements
- H302-H312-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P262-P280-P301+P310-P304+P340-P305+P351+P338-P310
Chemistry & industry
Suppliers9 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
Related reactions
2 records
Compound notes
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