2-Cyanopentanoic acid

CAT: 0926-ZDA83948-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ZDA83948-01Size:50 mg

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CAS Number

99839-48-2

MDL Number

MFCD19228322

Smiles

CCCC (C#N) C (=O) O

Molecular Formula

C6H9NO2

Molecular Weight

127.14 g/mol

Controlled

Chemical Information

2-Cyanopentanoic acid

CAS Number	99839-48-2
PubChem CID	255339
IUPAC Name	2-cyanopentanoic acid
Molecular Formula	C6H9NO2
Molecular Weight	127.14
XLogP	1.1
Topological Polar Surface Area	61.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	9
Formal Charge	0
Complexity	144

SMILES

CCCC(C#N)C(=O)O

InChI

InChI=1S/C6H9NO2/c1-2-3-5(4-7)6(8)9/h5H,2-3H2,1H3,(H,8,9)

InChIKey

NICLKHGIKDZZGV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 99839-48-2

CID: 255339

Formula: C6H9NO2

MW: 127.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	127.14
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	127.063328530
Monoisotopic Mass	127.063328530
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	144
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FAA26433-01	5-Cyanopentanoic acid
XXC53479-01	2-{[ (tert-Butoxy) carbonyl]amino}-5-cyanopentanoic acid
FHD04103-01	4- ((((2-Carboxyethyl) thio) carbonothioyl) thio) -4-cyanopentanoic acid
FD29145-01	2,2-Dimethylsuccinic acid
YAA77294-01	2,2-Dicyclopropylacetic acid
EBA66290-01	2,2-Dimethyloctanoic acid
AHA28661-01	2,2-Difluorohexanoic acid
AAA81358-01	2,2-Diethylbutanoic acid
CAA87473-01	2,2-Dimethyldodecanoic acid
KDA21666-01	2,2-Dimethyltetradecanoic acid

Catalog	Name
OR1005217	4- ((((2-Carboxyethyl) thio) carbonothioyl) thio) -4-cyanopentanoic acid
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M2952-60	2-Mercaptophenylacetic Acid (2-Mercaptobenzeneacetic Acid)
TRC-N345640-5G	2-Naphthoic Acid (2-Naphthalenecarboxylic Acid)
AR-V01417-01	Vildagliptin carboxylic acid 2,2,2-trifluoroacetic acid
PC1007558-01	2- (2-Pyridyloxy) acetic acid;2,2,2-trifluoroacetic acid
A0536-45	2-Acetylthioisobutyric Acid ((2-Acetylthio) -2-methylpropanoic Acid)
MBS6023740-01	2-Acetylthioisobutyric Acid ((2-Acetylthio)-2-methylpropanoic Acid)
14633379-01	Homophthalic acid (2-Carboxyphenylacetic acid)
214461	2-Propylvaleric Acid (Valproic Acid)