CAS 30315-46-9 (S)-3-(tert-Butylamino)propane-1,2-diol (HCID 2733671)

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Basic information

CAS: 30315-46-9
Standard SMILES: CC(C)(C)NC[C@H](O)CO
InChIKey: JWBMVCAZXJMSOX-LURJTMIESA-N
Molecular formula: C7H17NO2
Average molar mass: 147.22 g/mol
Monoisotopic mass: 147.12592878

Names & identifiers

Preferred name: (S)-3-(tert-Butylamino)propane-1,2-diol
IUPAC: (2S)-3-(tert-butylamino)propane-1,2-diol
English name: (S)-3-tert-Butylamino-1,2-propanediol
Molecular formula: C7H17NO2
Molecular weight: 147.22

Names & synonyms

(S)-3-(tert-Butylamino)propane-1,2-diol(2S)-3-[(1,1-Dimethylethyl)amino]-1,2-propanediol(2S)-3-((1,1-Dimethylethyl)amino)-1,2-propanediolRefChem:40799330315-46-9(2S)-3-(tert-butylamino)propane-1,2-diol(S)-3-tert-Butylamino-1,2-propanediol(S)-(-)-3-tert-Butylamino-1,2-propanediolMFCD00190165(S)-1-tert-Butylamino-2,3-propanediol(S)-3-(tert-Butylamino)-1,2-propanediol1,2-Propanediol, 3-[(1,1-dimethylethyl)amino]-, (2S)-

Show more names

(S)-T-Butylamino-1S-(-)-3-Tert-Butylamino-1,2-pr(S)-T-BUTYLAMINO-1,2-PROPANEDIOL(S)-3-T-BUTYLAMINO 1,2-PROPANEDIOLS-(-)-Tertbutylamino-1,2-PropandiolR(+)-TERT-BUTYLAMINO-1,2-PROPANEDIOLS-(-)-Tertbutylamino-2,3-Propanediol

ZUW27BJS8S1-tert-Butylamino-2,3-propanediol, (S)-1,2-Propanediol, 3-[(1,1-dimethylethyl)amino]-, (S)-AKOS015838030CS-W018205(S)-(-)-3-(t-Butylamino)-1,2-propanediolEINECS 250-125-1(2S)-3-[(1,1-Dimethylethyl)amino]propane-1,2-diol

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 52.5 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 88.1

Physicochemical properties

Melting point: 85 · 85-89 °C(lit.)
Boiling point: 257.34 °C · 257.34°C (rough estimate)
alpha: -30 · -30 º(c=1,1N HCl)
Density: 0.965 · 0.9650 (estimate)
vapor pressure: 0.162 Pa · 0.162Pa at 25℃
refractive index: -29 ° · -29 ° (C=2, 1mol/L HCl)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform, DMSO, Methanol
form: Solid
pka: 14.06 · 14.06±0.20(Predicted)
color: White
optical activity: 23 · [α]23/D 30°, c = 2 in 1 M HCl
LogP: -0.257 · -0.257
CAS DataBase Reference: 30315 · 30315-46-9(CAS DataBase Reference)
FDA UNII: 27 BJS8S · ZUW27BJS8S
UNSPSC Code

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 88.9% (8 of 9) of all reports.

Warning

H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationREACH registered substance: (S)-3-(tert-butylamino)propane-1,2-diol (EC: 250-125-1)

Hazard Classes and CategoriesSkin Irrit. 2 (11.1%)

Safety data

wgk: 3
hs_code: 29221990
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 24/25-36-26
Hazard statements: H319
REACH Registrations: Active
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses(S)-1-tert-Butylamino-2,3-propanediol, is a chiral building block used for the synthesis of various pharmaceutical compounds.

Suppliers100 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]

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

苏州道澜生物医药科技有限公司15952404857 · [email protected]

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

南京凯美西化工有限公司02558748998 18951874644 · [email protected]

Related reactions

3 records

New reaction record

HRID 1973676As productuspto-grants-1976_12

HRID 1973677As reactantuspto-grants-1976_12

HRID 2289169As productuspto-grants-2000_07

Compound notes

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