CAS 25503-90-6 1-Acetylpiperidine-4-carboxylic acid (HCID 117255)

Names & identifiers

Preferred name: 1-Acetylpiperidine-4-carboxylic acid
IUPAC: 1-acetylpiperidine-4-carboxylic acid
English name: 1-Acetyl-4-piperidinecarboxylic acid
Molecular formula: C8H13NO3
Molecular weight: 171.19

Names & synonyms

1-Acetylpiperidine-4-carboxylic acid25503-90-61-Acetyl-4-piperidinecarboxylic acid1-acetylisonipecotic acidN-Acetylisonipecotic acid4-Piperidinecarboxylic acid, 1-acetyl-G4N4ECA9RBEINECS 247-049-6N-acetylpiperidine-4-carboxylic acidn-acetylisonipecotinic acidDTXSID801801924-acetylpiperidine-1-carboxylic acid

Show more names

ac-dl-inp-oh1-Acetyl-4-pBUTTPARK 96\50-12RARECHEM AL BO 0864TIMTEC-BB SBB0001711-Acetyl-4-piperidineLoratadine Impurity 86ACETYLISONIPECOTIC ACID

RefChem:429039DTXCID90102683247-049-6MFCD000237061-acetyl-4-piperidine carboxylic acidMaybridge1_0031281-Acetylpiperidine-4-carboxylic acid,UNII-G4N4ECA9RB

Database identifiers

CAS: 25503-90-6
PubChem CID: 117255
DTXSID: DTXSID80180192
UNII: G4N4ECA9RB
EC Number: 247-049-6
Nikkaji: J250.484G

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 194

Physicochemical properties

Melting point: 180 · 180-184 °C (lit.)
Boiling point: 301.17 °C · 301.17°C (rough estimate)
Density: 1.1998 · 1.1998 (rough estimate)
refractive index: 1.475 · 1.4750 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Methanol (Slightly), Water (Slightly)
pka: 4.35 · 4.35±0.20(Predicted)
form: Crystalline Powder
color: White to beige
Water Solubility: 50 g/L · 50 g/L (20 ºC)
BRN: 389577 · 389577
InChI: 1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKey: WFCLWJHOKCQYOQ-UHFFFAOYSA-N
SMILES: CC(=O)N1CCC(CC1)C(O)=O
CAS DataBase Reference: 25503 · 25503-90-6(CAS DataBase Reference)
FDA UNII: 4 N4ECA9RB · G4N4ECA9RB
NIST Chemistry Reference: 1 · 1-Acetyl-4-piperidinecarboxylic acid(25503-90-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H317-H319-H335
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38-43
Safety Statements: 26 · 26-36-37/39
WGK Germany: 2 · 2
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 2
hs_code: 29339900
risk_code: 22-36/37/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H317-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P280-P301+P312+P330-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesA synthetic intermediate in the preparation of CNS depressants

UsesReactant for synthesis of:• ;Triazole derivatives1• ;Antiproliferative agents2• ;CDK inhibitors3• ;CCR5 antagonists for HIV treatment4• ;nhNK1 antagonists5• ;Piperidine derivatives6

UsesMetabolite fingerprinting in transgenic Nicotiana tabacum altered by the Escherichia coli glutamate dehydrogenase gene.