Basic information
- CAS
879072-55-6- Standard SMILES
O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl- InChIKey
BMIYEVAGCCWWIP-UHFFFAOYSA-N- Molecular formula
- C15H12ClNO4
- Average molar mass
- 305.71 g/mol
- Monoisotopic mass
- 305.0454856
Names & identifiers
- Preferred name
- 5-((1,3-Benzodioxol-5-ylmethyl)amino)-2-chlorobenzoic acid
- IUPAC
- 5-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzoic acid
- English name
- 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-chlorobenzoic acid
- Molecular formula
- C15H12ClNO4
- Molecular weight
- 305.71
Names & synonyms
5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-chlorobenzoic acid879072-55-65-((1,3-Benzodioxol-5-ylmethyl)amino)-2-chlorobenzoic acidRefChem:2990295-{[(2H-1,3-BENZODIOXOL-5-YL)METHYL]AMINO}-2-CHLOROBENZOIC ACID5-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzoic acidCHEMBL4785151SCHEMBL28302394DTXSID601193171STK283773AKOS000725779AN-465/43369380
Show more names
5-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-chlorobenzoic acidBenzoic acid, 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-chloro-
Database identifiers
- CAS
879072-55-6- PubChem CID
- 6502008
- DTXSID
DTXSID601193171- ChEMBL
CHEMBL4785151
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 381
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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