CAS 84236-26-0 (2S)-2-(5-bromo-6-methoxynaphthalen-1-yl)propanoic acid (HCID 21149600)

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Basic information

CAS: 84236-26-0
Standard SMILES: COc1ccc2c([C@H](C)C(=O)O)cccc2c1Br
InChIKey: HCCFERHCGFJYGK-QMMMGPOBSA-N
Molecular formula: C14H13BrO3
Average molar mass: 309.15 g/mol
Monoisotopic mass: 308.00481

Names & identifiers

Preferred name: (2S)-2-(5-bromo-6-methoxynaphthalen-1-yl)propanoic acid
IUPAC: (2S)-2-(5-bromo-6-methoxynaphthalen-1-yl)propanoic acid
English name: (S)-5-bromo-6-methoxy-alpha-methylnaphthalene-1-acetic acid
Molecular formula: C14H13BrO3
Molecular weight: 309.16

Names & synonyms

(2S)-2-(5-bromo-6-methoxynaphthalen-1-yl)propanoic acidNS00038461Einecs 282-475-6(+)-BromonaproxenNaproxen Impurity C(S)-5-BroMo Naproxen(2S)-2-(5-Bromo-6-methoxynaphthalenNaproxen EP Impurity C (5-Bromo Naproxen)Naproxen Impurity 3（Naproxen EP Impurity C）2(S)-(5-bromo-6-methoxy-2-naphthyl)propanoic acidS-(+)-2-(5-BroMo-6-Methoxy-2-naphthyl)propionic Acid(S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid

Database identifiers

CAS: 84236-26-0
PubChem CID: 21149600
DTXSID: DTXSID20233156

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 307

Physicochemical properties

Melting point: 155 · 155-157 °C
Boiling point: 446.2 · 446.2±30.0 °C(Predicted)
Density: 1.483 · 1.483±0.06 g/cm3(Predicted)
solubility: Chloroform (Sparingly), Methanol (Slightly)
pka: 4.72 · 4.72±0.30(Predicted)
form: Solid
color: Pale Beige
Major Application: pharmaceutical
InChI: 1S/C14H13BrO3/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(18-2)13(11)15/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1
InChIKey: JZRWXNBIQCMXSU-QMMMGPOBSA-N
SMILES: C[C@H](C(O)=O)C1=CC2=CC=C(OC)C(Br)=C2C=C1
FDA UNII: 1 M74OFY · QBW1M74OFY
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications

Uses(S)-5-Bromo Naproxen is an impurity of (S)-Naproxen (N377520).

Suppliers52 total

济南百隆化学有限公司[email protected] · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

怀化元研达生物技术有限责任公司18711085600 · [email protected]

江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

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