(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 2-(diethylamino)ethyl 4-aminobenzoate hydrate

• ChemBase ID: 131659
• Molecular Formular: C29H40N4O7S
• Molecular Mass: 588.7155
• Monoisotopic Mass: 588.26177064
• SMILES: CCN(CC)CCOC(=O)c1ccc(cc1)N.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc1ccccc1)C(=O)O)C.O
• Canonical SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)Cc1ccccc1.CCN(CCOC(=O)c1ccc(cc1)N)CC.O
• InChI: InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1
• InChIKey: KZDCMKVLEYCGQX-UDPGNSCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 2-(diethylamino)ethyl 4-aminobenzoate hydrate
• IUPAC Traditional name: penicillin G procaine hydrate
• Synonyms: Procaine penicilline G hydrate; Penicillin G procaine salt hydrate; 苄青霉素 普鲁卡因盐; 青霉素 G 普鲁卡因盐 水合物

Database IDs

• CAS Number: 6130-64-9
• MDL Number: MFCD00150771
• PubChem SID: 162225936
• PubChem CID: 22502

CALCULATED PROPERTIES

• Acid pKa: 3.5292811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8828292
• LogD (pH = 7.4): -2.2857618
• Log P: 1.080678
• Molar Refractivity: 84.5278 cm^3
• Polarizability: 33.347446 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: XH9450000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 42/43
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves