3,4-Difluorophenylacetic acid - CAS 658-93-5
Catalog: |
BB032847 |
Product Name: |
3,4-Difluorophenylacetic acid |
CAS: |
658-93-5 |
Synonyms: |
2-(3,4-difluorophenyl)acetic acid |
IUPAC Name: | 2-(3,4-difluorophenyl)acetic acid |
Description: | 3,4-Difluorophenylacetic acid is an impurity of Sitagliptin. Sitagliptin is a dipeptidyl peptidase-4 (DPP-4) inhibitor for the treatment of diabetes mellitus type 2. |
Molecular Weight: | 172.13 |
Molecular Formula: | C8H6F2O2 |
Canonical SMILES: | C1=CC(=C(C=C1CC(=O)O)F)F |
InChI: | InChI=1S/C8H6F2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12) |
InChI Key: | YCAKYFIYUHHCKW-UHFFFAOYSA-N |
Boiling Point: | 263.8 °C at 760 mmHg |
Purity: | 99% |
Density: | 1.373 g/cm3 |
Appearance: | Beige crystalline needles |
MDL: | MFCD00010002 |
LogP: | 1.59190 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-110950948-A | Preparation process of high-purity pregnant mare serum gonadotropin | 20191127 |
CN-110950948-B | Preparation process of high-purity pregnant mare serum gonadotropin | 20191127 |
WO-2020161257-A1 | 3-amino-2-[2-(acylamino)pyridin-4-yl]-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one as csnk1 inhibitors | 20190207 |
KR-102172595-B1 | A pharmaceutical composition comprising benzoxazepine derivatives for preventing or treating obesity | 20181219 |
KR-20200076318-A | A pharmaceutical composition comprising benzoxazepine derivatives for preventing or treating obesity | 20181219 |
Complexity: | 172 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.03358575 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.03358575 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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