6β-Phthalimidopenicillanic acid

CAT: 0926-VAA42527-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-VAA42527-01Size:25 mg

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CAS Number

20425-27-8

Molecular Formula

C16H14N2O5S

Molecular Weight

346.4 g/mol

Controlled

Chemical Information

6-Phthalimidopenicillanic acid

CAS Number	20425-27-8
PubChem CID	182611
IUPAC Name	(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Formula	C16H14N2O5S
Molecular Weight	346.4
XLogP	1.1
Topological Polar Surface Area	120
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	24
Formal Charge	0
Complexity	639

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)C4=CC=CC=C4C3=O)C(=O)O)C

InChI

InChI=1S/C16H14N2O5S/c1-16(2)10(15(22)23)18-13(21)9(14(18)24-16)17-11(19)7-5-3-4-6-8(7)12(17)20/h3-6,9-10,14H,1-2H3,(H,22,23)/t9-,10+,14-/m1/s1

InChIKey

LNVKHOIUIPPOFH-ISTVAULSSA-N

Chemical Structure

2D Structure

CAS: 20425-27-8

CID: 182611

Formula: C16H14N2O5S

MW: 346.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.4
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	346.06234272
Monoisotopic Mass	346.06234272
Topological Polar Surface Area	120 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	639
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AAA76464-01	6,6,6-Trifluorohexanoic acid
QAA89892-01	6,6-Dimethylheptanoic acid
DSA87194-01	6-Methoxy-6-methylheptanoic acid
ZJB00776-01	6-Sulfamoylhexanoic acid
FH30993-01	6-Hydroxyhexanoic acid
FH153600-01	6-Heptynoic acid
FB11254-01	6-Bromonicotinic acid
FM00149	6-Methylnicotinic acid
GAC79343-01	6-Cyclopropylpicolinic acid
EAA22463	6-Iodohexanoic acid

Catalog	Name
15845021-100g	6-Aminohexanoic acid (6-Aminocaproic acid)
JH339811	6,6,6-trideuteriohexanoic acid
PC1002678-01	6,6,6-Trifluorohexanoic acid
TRC-B387150-100MG	6,6'-Binicotinic Acid
M28914-01	6,6'-Dithiodinicotinic Acid
HY-W273281-01	6,6′-Dithiodinicotinic acid
OR1057749-01	6,6'-Disulfanediyldihexanoic acid
466385	Sorbic Acid 6,6,6-d3
MBS393756-01	Hexanoic-6,6,6-D3 Acid
sc-257589	Hexanoic acid-6,6,6-d3