Sitagliptin defuoro impurity 3
Properties
- Molecular formula
- C15H19F2NO4
- Molar mass
- 315.32 g/mol
- Exact mass
- 315.1282 Da
- logP
- 2.88Crippen estimate
- Polar surface area
- 75.6 Ų
- H-bond donors / acceptors
- 2 / 3
- Rotatable bonds
- 5
- Stereocentres
- Rin SMILES atom order
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
851307-12-5SMILES
CC(C)(C)OC(=O)N[C@H](CC1=C(C=C(C=C1)F)F)CC(=O)OInChIKey
LUYHWLQWAVCDNA-LLVKDONJSA-NInChI
InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)6-9-4-5-10(16)7-12(9)17/h4-5,7,11H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- (R)-3-(tert-Butoxycarbonylamino)-4-(2,4-difluorophenyl)butanoic acid
Work with Sitagliptin defuoro impurity 3
Similar compounds
Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-072 % similar
Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-872 % similar
Boc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid218608-93-664 % similar
Boc-(S)-3-Amino-4-(2-chlorophenyl)butyric acid218608-95-864 % similar
(R)-3-((tert-Butoxycarbonyl)amino)-4-(2,4-dichlorophenyl)butanoic acid269396-53-463 % similar
Boc-(S)-3-amino-4-(2,4-dichloro-phenyl)-butyric acid270063-48-463 % similar
(S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-662 % similar
Boc-(S)-3-amino-4-(2-trifluoromethyl-phenyl)-butyric acid270065-74-262 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.