CAS 2038-57-5 3-Phenylpropylamine (HCID 16259)

Overview

3-phenylpropylamine is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopropyl group. It is a member of benzenes, a primary amino compound and a phenylalkylamine. It is a conjugate base of a 3-phenylpropylaminium.

Names & identifiers

Preferred name: 3-Phenylpropylamine
IUPAC: 3-phenylpropan-1-amine
English name: 3-PHENYLPROPYLAMINE
Molecular formula: C9H13N
Molecular weight: 135.21

Names & synonyms

3-Phenylpropylamine3-phenylpropan-1-amine2038-57-5Benzenepropanamine3-Phenyl-1-propylamine1-Amino-3-phenylpropaneHydrocinnamylamine3-Phenyl-n-propylaminegamma-Phenylpropylamine3-Phenyl-1-propanamine3-phenylpropanaminegamma-Phenyl-n-propylamine

Show more names

NSC 87080PhenpropylamineRARECHEM AL BW 0074G-PHENYLPROPYLAMINE3-phenyl-propylamin

3-Phenyl-1-aminopropaneP8326EZ31PNSC-87080CHEBI:45017DTXSID10174307RefChem:504985DTXCID8096798218-012-1

Database identifiers

CAS: 2038-57-5
PubChem CID: 16259
DTXSID: DTXSID10174307
ChEMBL: CHEMBL276864
ChEBI: CHEBI:45017
UNII: P8326EZ31P
EC Number: 218-012-1
Nikkaji: J51.142K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 74.8

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Amines, Aromatic

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesDielectric constant

Vapor Pressure0.11 [mmHg]

Physical DescriptionColorless liquid with an amine-like odor; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 116 °C · 116°C (estimate)
Boiling point: 221 °C · 221 °C (lit.)
Density: 0.951 g/mL · 0.951 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.524(lit.)
Flash point: 195 °F · 195 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
pka: 1 · pK1:10.39(+1) (25°C)
form: Crystals or Flakes
Specific Gravity: 0.951 · 0.9510
color: Colorless to white
Water Solubility: Soluble in Chloroform, Ethyl Acetate. Not miscible in water.
BRN: 2205526 · 2205526
Stability: Hygroscopic
InChI: 1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
InChIKey: LYUQWQRTDLVQGA-UHFFFAOYSA-N
SMILES: NCCCc1ccccc1
CAS DataBase Reference: 2038 · 2038-57-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8326 EZ31P · P8326EZ31P
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,Xi
Risk Statements: 34 · 34-37
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2735 · UN 2735 8/PG 3
WGK Germany: 3 · 3
RTECS: 4590000 · UI4590000
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29214990 · 29214990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Toxicity: 1 gm/kg · guinea pig,LDLo,oral,1gm/kg (1000mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDBEHAVIORAL: EXCITEMENTBEHAVIORAL: TREMOR,Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 128, Pg. 680, 1938.
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryCauses tremor, convulsions, and excitement in oral, parenteral, and subcutaneous lethal-dose studies of guinea pigs; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Corr. 1C (100%)

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: UI4590000
ridadr: UN 2735 8/PG 3
hs_code: 29214990
Toxicity: guinea pig,LDLo,oral,1gm/kg (1000mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDBEHAVIORAL: EXCITEMENTBEHAVIORAL: TREMOR,Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 128, Pg. 680, 1938.
risk_code: 34-37
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications

Uses3-Phenylpropylamine is is a compound used for the synthesis of various pharmaceuticals.

Uses3-Phenylpropylamine is an compound used for the synthesis of various pharmaceuticals.

Upstream & downstream products

Downstream products

D/L-AMPHETAMINE HYDROCHLORIDE 3-PHENYLPROPYL ISOTHIOCYANATE 2,2'-DIPICOLYLAMINE 3-OXO-N-(3-PHENYL-PROPYL)-BUTYRAMIDE N-(2,2-diMethoxyethyl)-3-phenylpropan-1-aMine N-(cyclopropylmethyl)-3-phenylpropan-1-amine 2-cyano-N-(3-phenylpropyl)acetamide

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海莉凯化工技术有限公司16628776521 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

南京修合医药科技有限公司19848384152 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 3-phenylpropylamine is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopropyl group. It is a phenylalkylamine, a member of benzenes and a primary amino compound. It is a conjugate base of a 3-phenylpropylaminium.