CAS 1217467-27-0|氨苄西林-15N|D-(-)-α-氨苄青霉素-15N|氨苄西林-15N（胺-15N）|ampicillin|Ampicillin-(amine-15N)|(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3....

Molecular Formula

C₁₆H₁₉N₃O₄S

Molecular Mass

350.3981689

Exact Mass

350.106662

InChI

InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1/i17+1

InChIKey

AVKUERGKIZMTKX-UEHSRBDYSA-N

Canonic Smiles

[15NH2][C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

Isomeric Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c1ccccc1)[15NH2])C(=O)O)C

JChem

Acid pKa

3.2380536

H Acceptors

H Donor

LogD (pH = 5.5)

-2.0056438

LogD (pH = 7.4)

-2.2605202

Log P

-2.0066502

Molar Refractivity

87.5235

Polarizability

34.874416

Polar Surface Area

112.73

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

D-(-)-α-氨苄青霉素-15N氨苄西林-15N氨苄西林-15N（胺-15N）Ampicillin-(amine-15N)D-(-)-α-Aminobenzylpenicillin-15N

IUPAC Traditional name

ampicillin

IUPAC name

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

CAS Number

MDL Number

PubChem SID

PubChem CID

Product Information

Mol. Weight

mol wt 350.38 by atom % calculation

Empirical Formula (Hill Notation)

C16H1915NN2O4S

Isotopic Purity

98 atom % 15N

Purity

97% (CP)

Safety Information

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

P261-P280-P305+P351+P338-P342+P311

36/37/38-42/43

H315-H317-H319-H334-H335

Irritant (Xi)

22-26-36/37

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Danger

Physical Property

M+1

198-200 °C (dec.)(lit.)

No Data Available

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Sigma Aldrich

609315

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

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Commercial Catalog

Academic Data

Synonyms

D-(-)-α-氨苄青霉素-15N氨苄西林-15N氨苄西林-15N（胺-15N）Ampicillin-(amine-15N)D-(-)-α-Aminobenzylpenicillin-15N

IUPAC Traditional name

ampicillin

IUPAC name

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

CAS Number

MDL Number

PubChem SID

PubChem CID

609315

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Product Information

Mol. Weight

mol wt 350.38 by atom % calculation

Empirical Formula (Hill Notation)

C16H1915NN2O4S

Isotopic Purity

98 atom % 15N

Purity

97% (CP)

Safety Information

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

P261-P280-P305+P351+P338-P342+P311

36/37/38-42/43

H315-H317-H319-H334-H335

Irritant (Xi)

22-26-36/37

Download link

Danger

Physical Property

M+1

198-200 °C (dec.)(lit.)

Molecule

ID:135970