((4-Phenylbutyl)hydroxyphosphoryl)acetic acid

HCID 13102401

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Basic information

CAS: 83623-61-4
Standard SMILES: O=C(O)CP(=O)(O)CCCCc1ccccc1
InChIKey: WRXLMKMDSUIHDK-UHFFFAOYSA-N
Molecular formula: C12H17O4P
Average molar mass: 256.23 g/mol
Monoisotopic mass: 256.08644602

Names & identifiers

Preferred name: ((4-Phenylbutyl)hydroxyphosphoryl)acetic acid
IUPAC: 2-[hydroxy(4-phenylbutyl)phosphoryl]acetic acid
English name: ((4-Phenylbutyl)hydroxyphosphoryl)acetic acid
Molecular formula: C12H17O4P
Molecular weight: 256.23

Names & synonyms

((4-Phenylbutyl)hydroxyphosphoryl)acetic acidEC 412-170-72-[Hydroxy(4-phenylbutyl)phosphinyl]acetic acid2-(Hydroxy(4-phenylbutyl)phosphinyl)acetic acidRefChem:390228412-170-783623-61-42-[hydroxy(4-phenylbutyl)phosphoryl]acetic acid4-Phenybutyl 2-Carboxyethylphosphinic Acid (Fosinopril Impurity A)[Hydroxy(4-phenylbutyl)phosphinyl]acetic Acid4-Phenybutyl 2-Carboxyethylphosphinic AcidAC-7633

Show more names

Fosinopril Impurity AFosinopril Sodium Impurity 15HYDROXYL(4-PHENYLBUTYL)PJOSPHINYL]ACETIC ACIDHYDROXYL(4-PHENYLBUTYL)PHOSPHINYL]ACETIC ACID[Hydroxy(4-phenylbutyl)phosphinyl]-acetic acidHydroxy(4-phenylbutyl)phosphinoylacetatic acid(4-Phenylbutyl)phosphinyl acetic acid sodium salt

JZ6U8XS6PAAcetic acid, 2-[hydroxy(4-phenylbutyl)phosphinyl]-SCHEMBL7379076DTXSID90518220AKOS015967055IP26897Hydroxyl(4-phenylbutyl)phosphinyl]aceticacidNS00008505

Database identifiers

CAS: 83623-61-4
PubChem CID: 13102401
DTXSID: DTXSID90518220
UNII: JZ6U8XS6PA
EC Number: 412-170-7、809-489-2

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 284

Physicochemical properties

Density: 1.252 · 1.252
storage temp.: 2 · 2-8°C
form: powder
Major Application: pharmaceutical (small molecule)
InChI: 1S/C12H17O4P/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)(H,15,16)
InChIKey: WRXLMKMDSUIHDK-UHFFFAOYSA-N
SMILES: [P](=O)(O)(CCCCc1ccccc1)CC(=O)O
EWG's Food Scores: 1 · 1-3
FDA UNII: 6 U8XS6PA · JZ6U8XS6PA
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 8 · GHS08,GHS05
Signal word: Danger
Hazard statements: 317 · H317-H318-H373
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P260-P314-P501
Hazard Codes: Xn
Risk Statements: 41 · 41-43-48/22
Safety Statements: 22 · 22-26-36/37/39
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]；H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P319, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger

Hazard information

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/2547

Hazard Classes and Categories · 4 items

Skin Irrit. 2 (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)；STOT RE 2 (100%)

Skin Sens. 1 (100%)；Eye Dam. 1 (100%)；STOT RE 2 (100%)

Specific target organ toxicity (repeated exposure) - category 2；Eye damage - category 1；Skin sensitisation - category 1

STOT RE 2 *；Eye Dam. 1；Skin Sens. 1

Regulatory information

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/2547

Safety data

wgk: WGK 3
risk_code: 41-43-48/22
Signal word: Danger
Symbol(GHS): GHS08,GHS05
hazard_code: Xn
safety_code: 22-26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H317-H318-H373
REACH Registrations: Inactive
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P260-P314-P501