CAS 3182-95-4 phenylalaninol, (S)- (HCID 447213)

Overview

L-phenylalaninol is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is a primary alcohol, an amino alcohol, a member of amphetamines and a primary amino compound.

Names & identifiers

Preferred name: phenylalaninol, (S)-
IUPAC: (2S)-2-amino-3-phenylpropan-1-ol
English name: L-Phenylglycinol
Molecular formula: C9H13NO
Molecular weight: 151.21

Names & synonyms

PHENYLALANINOL, (S)-RefChem:861709L-Phenylalaninol3182-95-4Phenylalaninol(S)-2-amino-3-phenylpropan-1-olH-Phenylalaninol(2S)-2-amino-3-phenylpropan-1-ol(S)-(-)-2-Amino-3-phenyl-1-propanol(S)-2-Amino-3-phenyl-1-propanol(s)-phenylalaninolS-Phenylalaninol

Show more names

L(-)-2-AMINO-3-PHENYL-1-PROPANOLH-PHE-OLL-PHENYLALAINOLL-PHE-OLH-L-PHE-OL

l-(-)-phenylalaninolL-2-Amino-3-phenyl-1-propanolMFCD00004732(s)-(-)-phenylalaninol(S)-2-Benzylethanolamine(S)-beta-Aminobenzenepropanoll-phenyl alaninol9GE9QOP0ET

Database identifiers

CAS: 3182-95-4
PubChem CID: 447213
DTXSID: DTXSID001025528
ChEMBL: CHEMBL1235287
ChEBI: CHEBI:45086
UNII: 9GE9QOP0ET
EC Number: 221-674-4
Nikkaji: J50.948E

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 99.7

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Collision Cross Section128.33 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 92 · 92-94 °C(lit.)
alpha: -23 · -23 º (c=5,EtOH)
Boiling point: 273.23 °C · 273.23°C (rough estimate)
Density: 1.0406 · 1.0406 (rough estimate)
refractive index: -24.5 ° · -24.5 ° (C=5, EtOH)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Soluble in chloroform, ethyl acetate, ethanol and methanol.
pka: 12.85 · 12.85±0.10(Predicted)
form: Crystalline Powder
color: White to light yellow
optical activity: 22 · [α]22/D 22.8°, c = 1.2 in 1 M HCl
Sensitive: Air Sensitive
BRN: 2208238 · 2208238
InChI: 1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1
InChIKey: STVVMTBJNDTZBF-VIFPVBQESA-N
SMILES: N[C@H](CO)Cc1ccccc1
CAS DataBase Reference: 3182 · 3182-95-4(CAS DataBase Reference)
FDA UNII: 9 GE9QOP0ET · 9GE9QOP0ET
UNSPSC Code: 12352116 · 12352116
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 · P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501-P303+P361+P353-P280-P305+P351+P338-P310
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45-24/25-27
RIDADR: 3259 · UN 3259 8/PG 3
WGK Germany: 3 · 3
RTECS: 6900000 · UA6900000
F: 10 · 10-23
HazardClass: 8 · 8
PackingGroup: Ⅲ
HS Code: 29221980 · 29221980
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Limited Quantities: 5 kg · 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 (97.9%): 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 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationBenzenepropanol, .beta.-amino-, (.beta.S)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (97.9%)

Safety data

F: 10-23
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
rtecs: UA6900000
ridadr: UN 3259 8/PG 3
hs_code: 29221980
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45-24/25-27
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: Ⅲ
Hazard statements: H314-H318
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501-P303+P361+P353-P280-P305+P351+P338-P310

Chemistry & industry

Applications · 4 items

UsesEnantiomer of L-Phenylalaninol, an inhibitor of intestinal Phenylalanine absorption.

UsesInhibits the intestinal absorption of Phenylalanine, making it a prospective treatment for phenylketonuria.

Usesantiulcer

General Description(S)-(-)-2-Amino-3-phenyl-1-propanol is a chiral amino alcohol.

Upstream & downstream products

Downstream products

(S)-2-Benzylamino-3-phenyl-1-propanol N-Boc-L-Phenylalaninol 2,6-Bis[(4S)-benzyl-2-oxazolin-2-yl]pyridine (S)-4-Benzyl-1,3-thiazolidine-2-thione TMC-58B (S)-(+)-2-Dibenzylamino-3-phenyl-1-propanol Acetamide, 2-chloro-N-[(1S)-1-(hydroxymethyl)-2-phenylethyl]-

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

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

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Additional notes · 1 item

DefinitionChEBI: L-phenylalaninol is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is a member of amphetamines, an amino alcohol, a primary amino compound and a primary alcohol.